tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate

C31H38FN3O6 — CID 58073237

About tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 58073237) has the molecular formula C31H38FN3O6 and a molecular weight of 567.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 58073237
• Molecular Formula: C31H38FN3O6
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.27
• IUPAC Name: tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cn3)CC2)cc1
• InChI: InChI=1S/C31H38FN3O6/c1-31(2,3)41-30(39)35-16-13-22(25(32)19-35)17-27(36)23-7-10-26(33-18-23)29(38)34-14-11-21(12-15-34)28(37)20-5-8-24(40-4)9-6-20/h5-10,18,21-22,25H,11-17,19H2,1-4H3/t22?,25-/m1/s1
• InChIKey: PSCURCFVPAWDPW-NRWPOFLRSA-N
• XLogP: 4.99
• TPSA: 106.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate (CID 58073237) is tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cn3)CC2)cc1.

What is the InChIKey of tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is PSCURCFVPAWDPW-NRWPOFLRSA-N. The full InChI is InChI=1S/C31H38FN3O6/c1-31(2,3)41-30(39)35-16-13-22(25(32)19-35)17-27(36)23-7-10-26(33-18-23)29(38)34-14-11-21(12-15-34)28(37)20-5-8-24(40-4)9-6-20/h5-10,18,21-22,25H,11-17,19H2,1-4H3/t22?,25-/m1/s1.

What are the key properties of tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 567.66 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58073237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).