3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid

C22H33NO5 — CID 10178549

About 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid

3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid (PubChem CID 10178549) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid
• PubChem CID: 10178549
• Molecular Formula: C22H33NO5
• Molecular Weight: 391.51 g/mol
• Exact Mass: 391.24
• IUPAC Name: 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid
• SMILES: COc1ccc([C@@H]2CN(CCC(=O)O)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1
• InChI: InChI=1S/C22H33NO5/c1-15(24)22(2)14-23(11-10-21(25)26)13-18(22)16-8-9-19(27-3)20(12-16)28-17-6-4-5-7-17/h8-9,12,15,17-18,24H,4-7,10-11,13-14H2,1-3H3,(H,25,26)/t15-,18+,22+/m1/s1
• InChIKey: NNSVIJSURJCDND-QRFQSNJMSA-N
• XLogP: 3.28
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.51
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid (CID 10178549) is 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid is COc1ccc([C@@H]2CN(CCC(=O)O)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1.

What is the InChIKey of 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid?

The InChIKey is NNSVIJSURJCDND-QRFQSNJMSA-N. The full InChI is InChI=1S/C22H33NO5/c1-15(24)22(2)14-23(11-10-21(25)26)13-18(22)16-8-9-19(27-3)20(12-16)28-17-6-4-5-7-17/h8-9,12,15,17-18,24H,4-7,10-11,13-14H2,1-3H3,(H,25,26)/t15-,18+,22+/m1/s1.

What are the key properties of 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid?

3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid has a molecular weight of 391.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 10178549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).