tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate

C32H44ClNO3 — CID 132500170

About tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate

tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate (PubChem CID 132500170) has the molecular formula C32H44ClNO3 and a molecular weight of 526.16 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate
• PubChem CID: 132500170
• Molecular Formula: C32H44ClNO3
• Molecular Weight: 526.16 g/mol
• Exact Mass: 525.30
• IUPAC Name: tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate
• SMILES: CO[C@@H]1C[C@H]2CC[C@]1(CN(Cc1ccccc1)[C@H](c1ccc(Cl)cc1)[C@H](C)C(=O)OC(C)(C)C)C2(C)C
• InChI: InChI=1S/C32H44ClNO3/c1-22(29(35)37-30(2,3)4)28(24-13-15-26(33)16-14-24)34(20-23-11-9-8-10-12-23)21-32-18-17-25(31(32,5)6)19-27(32)36-7/h8-16,22,25,27-28H,17-21H2,1-7H3/t22-,25+,27+,28-,32+/m0/s1
• InChIKey: ZNOWXWMPHFGUPV-DXEHLRIOSA-N
• XLogP: 7.70
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.16
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate?

The IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate (CID 132500170) is tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate.

What is the SMILES notation for tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate?

The canonical SMILES for tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate is CO[C@@H]1C[C@H]2CC[C@]1(CN(Cc1ccccc1)[C@H](c1ccc(Cl)cc1)[C@H](C)C(=O)OC(C)(C)C)C2(C)C.

What is the InChIKey of tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate?

The InChIKey is ZNOWXWMPHFGUPV-DXEHLRIOSA-N. The full InChI is InChI=1S/C32H44ClNO3/c1-22(29(35)37-30(2,3)4)28(24-13-15-26(33)16-14-24)34(20-23-11-9-8-10-12-23)21-32-18-17-25(31(32,5)6)19-27(32)36-7/h8-16,22,25,27-28H,17-21H2,1-7H3/t22-,25+,27+,28-,32+/m0/s1.

What are the key properties of tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate?

tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate has a molecular weight of 526.16 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate is sourced from PubChem (CID 132500170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).