tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate

C116H136N16O20 — CID 158951362

About tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate

tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate (PubChem CID 158951362) has the molecular formula C116H136N16O20 and a molecular weight of 2074.46 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate
• PubChem CID: 158951362
• Molecular Formula: C116H136N16O20
• Molecular Weight: 2074.46 g/mol
• Exact Mass: 2073.01
• IUPAC Name: tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate
• SMILES: COC(=O)/C=C/c1cccc(C#N)c1.COC(=O)[C@H]1C[C@@H]1c1cccc(C#N)c1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H]1c1cccc(C(N)=O)c1.C[C@@H]1CNCCN1C(=O)[C@H]1C[C@@H]1c1cccc(C(N)=O)c1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H]1c1cccc(C(N)=O)c1.C[C@H]1CNCCN1C(=O)[C@H]1C[C@@H]1c1cccc(C(N)=O)c1.N#Cc1cccc(C=O)c1.NC(=O)c1cccc([C@H]2C[C@@H]2C(=O)O)c1
• InChI: InChI=1S/2C21H29N3O4.2C16H21N3O2.C12H11NO2.C11H11NO3.C11H9NO2.C8H5NO/c2*1-13-12-23(20(27)28-21(2,3)4)8-9-24(13)19(26)17-11-16(17)14-6-5-7-15(10-14)18(22)25;2*1-10-9-18-5-6-19(10)16(21)14-8-13(14)11-3-2-4-12(7-11)15(17)20;1-15-12(14)11-6-10(11)9-4-2-3-8(5-9)7-13;12-10(13)7-3-1-2-6(4-7)8-5-9(8)11(14)15;1-14-11(13)6-5-9-3-2-4-10(7-9)8-12;9-5-7-2-1-3-8(4-7)6-10/h2*5-7,10,13,16-17H,8-9,11-12H2,1-4H3,(H2,22,25);2*2-4,7,10,13-14,18H,5-6,8-9H2,1H3,(H2,17,20);2-5,10-11H,6H2,1H3;1-4,8-9H,5H2,(H2,12,13)(H,14,15);2-7H,1H3;1-4,6H/b;;;;;;6-5+;/t13-,16+,17-;13-,16-,17+;10-,13+,14-;10-,13-,14+;10-,11+;8-,9+;;/m010111../s1
• InChIKey: JLLVPBWRGYQIPX-MASIMHPLSA-N
• XLogP: 12.06
• TPSA: 558.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2074.46
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate (CID 158951362) is tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate is COC(=O)/C=C/c1cccc(C#N)c1.COC(=O)[C@H]1C[C@@H]1c1cccc(C#N)c1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H]1c1cccc(C(N)=O)c1.C[C@@H]1CNCCN1C(=O)[C@H]1C[C@@H]1c1cccc(C(N)=O)c1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H]1c1cccc(C(N)=O)c1.C[C@H]1CNCCN1C(=O)[C@H]1C[C@@H]1c1cccc(C(N)=O)c1.N#Cc1cccc(C=O)c1.NC(=O)c1cccc([C@H]2C[C@@H]2C(=O)O)c1.

What is the InChIKey of tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate?

The InChIKey is JLLVPBWRGYQIPX-MASIMHPLSA-N. The full InChI is InChI=1S/2C21H29N3O4.2C16H21N3O2.C12H11NO2.C11H11NO3.C11H9NO2.C8H5NO/c2*1-13-12-23(20(27)28-21(2,3)4)8-9-24(13)19(26)17-11-16(17)14-6-5-7-15(10-14)18(22)25;2*1-10-9-18-5-6-19(10)16(21)14-8-13(14)11-3-2-4-12(7-11)15(17)20;1-15-12(14)11-6-10(11)9-4-2-3-8(5-9)7-13;12-10(13)7-3-1-2-6(4-7)8-5-9(8)11(14)15;1-14-11(13)6-5-9-3-2-4-10(7-9)8-12;9-5-7-2-1-3-8(4-7)6-10/h2*5-7,10,13,16-17H,8-9,11-12H2,1-4H3,(H2,22,25);2*2-4,7,10,13-14,18H,5-6,8-9H2,1H3,(H2,17,20);2-5,10-11H,6H2,1H3;1-4,8-9H,5H2,(H2,12,13)(H,14,15);2-7H,1H3;1-4,6H/b;;;;;;6-5+;/t13-,16+,17-;13-,16-,17+;10-,13+,14-;10-,13-,14+;10-,11+;8-,9+;;/m010111../s1.

What are the key properties of tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate?

tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate has a molecular weight of 2074.46 g/mol, XLogP of 12.06, 20 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-[(1S,2S)-2-(3-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate;3-formylbenzonitrile;methyl (E)-3-(3-cyanophenyl)prop-2-enoate;3-[(1S,2S)-2-[(2R)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;3-[(1S,2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide;trans-(1S,2S)-2-(3-carbamoylphenyl)cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-(3-cyanophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 158951362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).