(2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane

C61H88N4O6 — CID 158814458

About (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane

(2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane (PubChem CID 158814458) has the molecular formula C61H88N4O6 and a molecular weight of 973.40 g/mol. Its IUPAC name is (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane.

Molecular Properties

• Compound Name: (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane
• PubChem CID: 158814458
• Molecular Formula: C61H88N4O6
• Molecular Weight: 973.40 g/mol
• Exact Mass: 972.67
• IUPAC Name: (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane
• SMILES: C.C.C.O=C(O)[C@@H](c1ccccc1CC1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1CC1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/2C29H38N2O3.3CH4/c2*32-29(33)28(26-10-3-1-8-23(26)19-21-12-13-21)31-17-16-25(20-31)34-18-6-5-9-24-15-14-22-7-2-4-11-27(22)30-24;;;/h2*1,3,8,10,14-15,21,25,28H,2,4-7,9,11-13,16-20H2,(H,32,33);3*1H4/t25-,28+;25-,28-;;;/m11.../s1
• InChIKey: IVCAXPSOXSVIHJ-ZDHAHRNBSA-N
• XLogP: 12.21
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.40
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane?

The IUPAC name of (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane (CID 158814458) is (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane.

What is the SMILES notation for (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane?

The canonical SMILES for (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane is C.C.C.O=C(O)[C@@H](c1ccccc1CC1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1CC1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane?

The InChIKey is IVCAXPSOXSVIHJ-ZDHAHRNBSA-N. The full InChI is InChI=1S/2C29H38N2O3.3CH4/c2*32-29(33)28(26-10-3-1-8-23(26)19-21-12-13-21)31-17-16-25(20-31)34-18-6-5-9-24-15-14-22-7-2-4-11-27(22)30-24;;;/h2*1,3,8,10,14-15,21,25,28H,2,4-7,9,11-13,16-20H2,(H,32,33);3*1H4/t25-,28+;25-,28-;;;/m11.../s1.

What are the key properties of (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane?

(2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane has a molecular weight of 973.40 g/mol, XLogP of 12.21, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-(cyclopropylmethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane is sourced from PubChem (CID 158814458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).