tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine

C79H100Cl2N18O14 — CID 162166536

About tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine

tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine (PubChem CID 162166536) has the molecular formula C79H100Cl2N18O14 and a molecular weight of 1596.69 g/mol. Its IUPAC name is tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine
• PubChem CID: 162166536
• Molecular Formula: C79H100Cl2N18O14
• Molecular Weight: 1596.69 g/mol
• Exact Mass: 1594.70
• IUPAC Name: tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1N.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)nc1.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](N)C2)nc1.COCCOC(=O)N[C@H]1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C1.N[C@H]1CCNC1.O=C(O)c1ccc(Cl)nc1
• InChI: InChI=1S/C21H27N5O3.C20H25N5O4.C17H18ClN3O3.C11H16N2O2.C6H4ClNO2.C4H10N2/c1-21(2,3)29-20(28)25-17-7-5-4-6-16(17)24-19(27)14-8-9-18(23-12-14)26-11-10-15(22)13-26;1-28-10-11-29-20(27)23-15-8-9-25(13-15)18-7-6-14(12-22-18)19(26)24-17-5-3-2-4-16(17)21;1-17(2,3)24-16(23)21-13-7-5-4-6-12(13)20-15(22)11-8-9-14(18)19-10-11;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;7-5-2-1-4(3-8-5)6(9)10;5-4-1-2-6-3-4/h4-9,12,15H,10-11,13,22H2,1-3H3,(H,24,27)(H,25,28);2-7,12,15H,8-11,13,21H2,1H3,(H,23,27)(H,24,26);4-10H,1-3H3,(H,20,22)(H,21,23);4-7H,12H2,1-3H3,(H,13,14);1-3H,(H,9,10);4,6H,1-3,5H2/t2*15-;;;;4-/m00...0/s1
• InChIKey: ZNFBPTLHRCIKIM-MUDWWEFESA-N
• XLogP: 12.78
• TPSA: 461.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1596.69
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine?

The IUPAC name of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine (CID 162166536) is tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine.

What is the SMILES notation for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine?

The canonical SMILES for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine is CC(C)(C)OC(=O)Nc1ccccc1N.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)nc1.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](N)C2)nc1.COCCOC(=O)N[C@H]1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C1.N[C@H]1CCNC1.O=C(O)c1ccc(Cl)nc1.

What is the InChIKey of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine?

The InChIKey is ZNFBPTLHRCIKIM-MUDWWEFESA-N. The full InChI is InChI=1S/C21H27N5O3.C20H25N5O4.C17H18ClN3O3.C11H16N2O2.C6H4ClNO2.C4H10N2/c1-21(2,3)29-20(28)25-17-7-5-4-6-16(17)24-19(27)14-8-9-18(23-12-14)26-11-10-15(22)13-26;1-28-10-11-29-20(27)23-15-8-9-25(13-15)18-7-6-14(12-22-18)19(26)24-17-5-3-2-4-16(17)21;1-17(2,3)24-16(23)21-13-7-5-4-6-12(13)20-15(22)11-8-9-14(18)19-10-11;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;7-5-2-1-4(3-8-5)6(9)10;5-4-1-2-6-3-4/h4-9,12,15H,10-11,13,22H2,1-3H3,(H,24,27)(H,25,28);2-7,12,15H,8-11,13,21H2,1H3,(H,23,27)(H,24,26);4-10H,1-3H3,(H,20,22)(H,21,23);4-7H,12H2,1-3H3,(H,13,14);1-3H,(H,9,10);4,6H,1-3,5H2/t2*15-;;;;4-/m00...0/s1.

What are the key properties of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine?

tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine has a molecular weight of 1596.69 g/mol, XLogP of 12.78, 16 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;6-chloropyridine-3-carboxylic acid;2-methoxyethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate;(3S)-pyrrolidin-3-amine is sourced from PubChem (CID 162166536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).