2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid

C14H17NO4 — CID 129366358

IUPAC2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCC[C@H]2CC(=O)O)c(O)c1
InChIInChI=1S/C14H17NO4/c1-9-4-5-11(12(16)7-9)14(19)15-6-2-3-10(15)8-13(17)18/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyXFZMSXDBFNBYHR-JTQLQIEISA-N
MW263.29 g/mol
LogP1.78
Rot. Bonds3

About 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid

2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 129366358) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID129366358
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCC[C@H]2CC(=O)O)c(O)c1
InChIInChI=1S/C14H17NO4/c1-9-4-5-11(12(16)7-9)14(19)15-6-2-3-10(15)8-13(17)18/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyXFZMSXDBFNBYHR-JTQLQIEISA-N
XLogP1.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 61011217
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
2-[1-(4-chloro-2-hydroxybenzoyl)piperidin-2-yl]acetic acid
CID 61010246
2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 65460813
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-hydroxy-4-methylphenyl)methanone
CID 65320490
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
2-[1-(2-hydroxy-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64602979
2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79802677
2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371047

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid (CID 129366358) is 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid is Cc1ccc(C(=O)N2CCC[C@H]2CC(=O)O)c(O)c1.
What is the InChIKey of 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is XFZMSXDBFNBYHR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-4-5-11(12(16)7-9)14(19)15-6-2-3-10(15)8-13(17)18/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 263.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 129366358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).