tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate

C21H29N3O4 — CID 58398758

IUPACtert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H]1c1ccc(C(N)=O)cc1
InChIInChI=1S/C21H29N3O4/c1-13-12-23(20(27)28-21(2,3)4)9-10-24(13)19(26)17-11-16(17)14-5-7-15(8-6-14)18(22)25/h5-8,13,16-17H,9-12H2,1-4H3,(H2,22,25)/t13-,16-,17+/m1/s1
InChIKeyHJBAPHYYPZWVHS-XYPHTWIQSA-N
MW387.48 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 58398758) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate
PubChem CID58398758
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H]1c1ccc(C(N)=O)cc1
InChIInChI=1S/C21H29N3O4/c1-13-12-23(20(27)28-21(2,3)4)9-10-24(13)19(26)17-11-16(17)14-5-7-15(8-6-14)18(22)25/h5-8,13,16-17H,9-12H2,1-4H3,(H2,22,25)/t13-,16-,17+/m1/s1
InChIKeyHJBAPHYYPZWVHS-XYPHTWIQSA-N
XLogP2.36
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate
CID 100624275
4-[(1S,2S)-2-[(2R)-2-methyl-4-propan-2-ylpiperazine-1-carbonyl]cyclopropyl]benzamide
CID 59454518
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
4-[2-[(2S)-4-cyclobutyl-2-methylpiperazine-1-carbonyl]cyclopropyl]benzamide
CID 67540478
tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
CID 174991389
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
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
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate (CID 58398758) is tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H]1c1ccc(C(N)=O)cc1.
What is the InChIKey of tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is HJBAPHYYPZWVHS-XYPHTWIQSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13-12-23(20(27)28-21(2,3)4)9-10-24(13)19(26)17-11-16(17)14-5-7-15(8-6-14)18(22)25/h5-8,13,16-17H,9-12H2,1-4H3,(H2,22,25)/t13-,16-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58398758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).