benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C33H38N2O6 — CID 10303060

About benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 10303060) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 10303060
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COc1ccc([C@@H]2CN(C(=O)CNC(=O)OCc3ccccc3)C[C@@]2(C)[C@@H](C)O)cc1OC1Cc2ccccc2C1
• InChI: InChI=1S/C33H38N2O6/c1-22(36)33(2)21-35(31(37)18-34-32(38)40-20-23-9-5-4-6-10-23)19-28(33)26-13-14-29(39-3)30(17-26)41-27-15-24-11-7-8-12-25(24)16-27/h4-14,17,22,27-28,36H,15-16,18-21H2,1-3H3,(H,34,38)/t22-,28+,33+/m1/s1
• InChIKey: YROUTPVFHCXJOC-PPSZUPSKSA-N
• XLogP: 4.48
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 10303060) is benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COc1ccc([C@@H]2CN(C(=O)CNC(=O)OCc3ccccc3)C[C@@]2(C)[C@@H](C)O)cc1OC1Cc2ccccc2C1.

What is the InChIKey of benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is YROUTPVFHCXJOC-PPSZUPSKSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-22(36)33(2)21-35(31(37)18-34-32(38)40-20-23-9-5-4-6-10-23)19-28(33)26-13-14-29(39-3)30(17-26)41-27-15-24-11-7-8-12-25(24)16-27/h4-14,17,22,27-28,36H,15-16,18-21H2,1-3H3,(H,34,38)/t22-,28+,33+/m1/s1.

What are the key properties of benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 558.68 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 10303060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).