(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride

C55H69ClN8O8 — CID 158161925

About (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride

(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 158161925) has the molecular formula C55H69ClN8O8 and a molecular weight of 1005.66 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride
• PubChem CID: 158161925
• Molecular Formula: C55H69ClN8O8
• Molecular Weight: 1005.66 g/mol
• Exact Mass: 1004.49
• IUPAC Name: (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1C[C@H](NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)C[C@H]1COCc1ccccc1.Cl.O=C(N[C@H]1CN[C@H](COCc2ccccc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
• InChI: InChI=1S/C30H38N4O5.C25H30N4O3.ClH/c1-30(2,3)39-29(36)34-18-22(17-23(34)20-37-19-21-11-5-4-6-12-21)31-27(35)25-14-9-10-16-33(25)28-32-24-13-7-8-15-26(24)38-28;30-24(27-19-14-20(26-15-19)17-31-16-18-8-2-1-3-9-18)22-11-6-7-13-29(22)25-28-21-10-4-5-12-23(21)32-25;/h4-8,11-13,15,22-23,25H,9-10,14,16-20H2,1-3H3,(H,31,35);1-5,8-10,12,19-20,22,26H,6-7,11,13-17H2,(H,27,30);1H/t22-,23+,25+;19-,20+,22+;/m11./s1
• InChIKey: LTXVVGUNZQFBOB-BCDHGBROSA-N
• XLogP: 8.57
• TPSA: 176.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.66
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride?

The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride (CID 158161925) is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride.

What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride?

The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C[C@H](NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)C[C@H]1COCc1ccccc1.Cl.O=C(N[C@H]1CN[C@H](COCc2ccccc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.

What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride?

The InChIKey is LTXVVGUNZQFBOB-BCDHGBROSA-N. The full InChI is InChI=1S/C30H38N4O5.C25H30N4O3.ClH/c1-30(2,3)39-29(36)34-18-22(17-23(34)20-37-19-21-11-5-4-6-12-21)31-27(35)25-14-9-10-16-33(25)28-32-24-13-7-8-15-26(24)38-28;30-24(27-19-14-20(26-15-19)17-31-16-18-8-2-1-3-9-18)22-11-6-7-13-29(22)25-28-21-10-4-5-12-23(21)32-25;/h4-8,11-13,15,22-23,25H,9-10,14,16-20H2,1-3H3,(H,31,35);1-5,8-10,12,19-20,22,26H,6-7,11,13-17H2,(H,27,30);1H/t22-,23+,25+;19-,20+,22+;/m11./s1.

What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride?

(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 1005.66 g/mol, XLogP of 8.57, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3R,5S)-5-(phenylmethoxymethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;tert-butyl (2S,4R)-4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 158161925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).