2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid

C27H30N2O2 — CID 175139277

About 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid

2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid (PubChem CID 175139277) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid
• PubChem CID: 175139277
• Molecular Formula: C27H30N2O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.23
• IUPAC Name: 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid
• SMILES: C[C@@H](N[C@H]1CCN(c2ccc(C3(CC(=O)O)CC3)cc2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C27H30N2O2/c1-19(24-8-4-6-20-5-2-3-7-25(20)24)28-22-13-16-29(18-22)23-11-9-21(10-12-23)27(14-15-27)17-26(30)31/h2-12,19,22,28H,13-18H2,1H3,(H,30,31)/t19-,22+/m1/s1
• InChIKey: DMZBATIZTSNDQW-KNQAVFIVSA-N
• XLogP: 5.28
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid (CID 175139277) is 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid is C[C@@H](N[C@H]1CCN(c2ccc(C3(CC(=O)O)CC3)cc2)C1)c1cccc2ccccc12.

What is the InChIKey of 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid?

The InChIKey is DMZBATIZTSNDQW-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-19(24-8-4-6-20-5-2-3-7-25(20)24)28-22-13-16-29(18-22)23-11-9-21(10-12-23)27(14-15-27)17-26(30)31/h2-12,19,22,28H,13-18H2,1H3,(H,30,31)/t19-,22+/m1/s1.

What are the key properties of 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid?

2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid has a molecular weight of 414.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 175139277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).