ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate

C28H31N3O6 — CID 93140691

About ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate (PubChem CID 93140691) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate
• PubChem CID: 93140691
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc(-c3cccc(OC)c3)on2)C1
• InChI: InChI=1S/C28H31N3O6/c1-3-36-28(34)21-12-8-14-31(18-21)27(33)24(15-19-9-5-4-6-10-19)29-26(32)23-17-25(37-30-23)20-11-7-13-22(16-20)35-2/h4-7,9-11,13,16-17,21,24H,3,8,12,14-15,18H2,1-2H3,(H,29,32)/t21-,24+/m0/s1
• InChIKey: RDXQQFBNPBCRJR-XUZZJYLKSA-N
• XLogP: 3.49
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate (CID 93140691) is ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc(-c3cccc(OC)c3)on2)C1.

What is the InChIKey of ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate?

The InChIKey is RDXQQFBNPBCRJR-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-3-36-28(34)21-12-8-14-31(18-21)27(33)24(15-19-9-5-4-6-10-19)29-26(32)23-17-25(37-30-23)20-11-7-13-22(16-20)35-2/h4-7,9-11,13,16-17,21,24H,3,8,12,14-15,18H2,1-2H3,(H,29,32)/t21-,24+/m0/s1.

What are the key properties of ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate?

ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 93140691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).