4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid

C21H23NO4 — CID 95870038

IUPAC4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)c(C)c1
InChIInChI=1S/C21H23NO4/c1-14-11-18(26-2)7-8-19(14)20(23)22-10-9-16(13-22)12-15-3-5-17(6-4-15)21(24)25/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyXGSJWXLJAKGUGU-MRXNPFEDSA-N
MW353.42 g/mol
LogP3.41
Rot. Bonds5

About 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95870038) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95870038
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)c(C)c1
InChIInChI=1S/C21H23NO4/c1-14-11-18(26-2)7-8-19(14)20(23)22-10-9-16(13-22)12-15-3-5-17(6-4-15)21(24)25/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyXGSJWXLJAKGUGU-MRXNPFEDSA-N
XLogP3.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3R)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870039
4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70733490
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111561506
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56909941
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111463007
(2-fluoro-6-methylphenyl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619402
N-[4-[3-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carbonyl]-3-methylphenyl]acetamide
CID 166623373
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 114801108
[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 166621082

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 95870038) is 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid is COc1ccc(C(=O)N2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)c(C)c1.
What is the InChIKey of 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is XGSJWXLJAKGUGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-11-18(26-2)7-8-19(14)20(23)22-10-9-16(13-22)12-15-3-5-17(6-4-15)21(24)25/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95870038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).