2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid

C27H29NO3 — CID 58218676

IUPAC2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccccc1C(c1ccc(N2CCCC2CC(=O)O)cc1)c1ccccc1C
InChIInChI=1S/C27H29NO3/c1-19-8-3-4-10-23(19)27(24-11-5-6-12-25(24)31-2)20-13-15-21(16-14-20)28-17-7-9-22(28)18-26(29)30/h3-6,8,10-16,22,27H,7,9,17-18H2,1-2H3,(H,29,30)
InChIKeyRBGOUVIFFBQFCA-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.63
Rot. Bonds7

About 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid

2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218676) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218676
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccccc1C(c1ccc(N2CCCC2CC(=O)O)cc1)c1ccccc1C
InChIInChI=1S/C27H29NO3/c1-19-8-3-4-10-23(19)27(24-11-5-6-12-25(24)31-2)20-13-15-21(16-14-20)28-17-7-9-22(28)18-26(29)30/h3-6,8,10-16,22,27H,7,9,17-18H2,1-2H3,(H,29,30)
InChIKeyRBGOUVIFFBQFCA-UHFFFAOYSA-N
XLogP5.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid
CID 117028588
3-[1-[4-[1-(2-methylphenyl)propyl]phenyl]pyrrolidin-2-yl]prop-1-en-2-ol
CID 58218712
2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 67085733
2-[1-(4-methylphenyl)piperidin-2-yl]acetic acid
CID 117027896
2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218592
2-[1-(4-hydroxyphenyl)pyrrolidin-2-yl]acetic acid
CID 67085852
2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347705
2-[1-(2,6-dimethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371256
2-[1-[1-[2-(difluoromethoxy)phenyl]ethyl]pyrrolidin-2-yl]acetic acid
CID 65068169
2-[(2S)-1-[2-[(2-methylphenyl)methoxy]-4-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 58218579
2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 51348596
2-(2-methoxyphenoxy)-N-[[(2R)-1-phenylpyrrolidin-2-yl]methyl]acetamide
CID 99883057

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218676) is 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is COc1ccccc1C(c1ccc(N2CCCC2CC(=O)O)cc1)c1ccccc1C.
What is the InChIKey of 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is RBGOUVIFFBQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19-8-3-4-10-23(19)27(24-11-5-6-12-25(24)31-2)20-13-15-21(16-14-20)28-17-7-9-22(28)18-26(29)30/h3-6,8,10-16,22,27H,7,9,17-18H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 415.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2-methoxyphenyl)-(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).