propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C20H31N3O4 — CID 93065634

About propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 93065634) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 93065634
• Molecular Formula: C20H31N3O4
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.23
• IUPAC Name: propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
• SMILES: Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NC(C)C)C2)c(C)c1C(=O)OC(C)C
• InChI: InChI=1S/C20H31N3O4/c1-11(2)21-18(24)15-8-7-9-23(10-15)19(25)17-13(5)16(14(6)22-17)20(26)27-12(3)4/h11-12,15,22H,7-10H2,1-6H3,(H,21,24)/t15-/m0/s1
• InChIKey: JQQTYRDOJDXRRE-HNNXBMFYSA-N
• XLogP: 2.57
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 93065634) is propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NC(C)C)C2)c(C)c1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?

The InChIKey is JQQTYRDOJDXRRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-11(2)21-18(24)15-8-7-9-23(10-15)19(25)17-13(5)16(14(6)22-17)20(26)27-12(3)4/h11-12,15,22H,7-10H2,1-6H3,(H,21,24)/t15-/m0/s1.

What are the key properties of propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?

propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 93065634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).