(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid

C13H17NO4 — CID 168661817

IUPAC(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1=CCC=CC1)N1CC(CO)CC1=O
InChIInChI=1S/C13H17NO4/c15-8-9-6-11(16)14(7-9)12(13(17)18)10-4-2-1-3-5-10/h1-2,5,9,12,15H,3-4,6-8H2,(H,17,18)/t9?,12-/m1/s1
InChIKeyWDUYAYBBXIRQSA-FFFFSGIJSA-N
MW251.28 g/mol
LogP0.56
Rot. Bonds4

About (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid (PubChem CID 168661817) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
PubChem CID168661817
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1=CCC=CC1)N1CC(CO)CC1=O
InChIInChI=1S/C13H17NO4/c15-8-9-6-11(16)14(7-9)12(13(17)18)10-4-2-1-3-5-10/h1-2,5,9,12,15H,3-4,6-8H2,(H,17,18)/t9?,12-/m1/s1
InChIKeyWDUYAYBBXIRQSA-FFFFSGIJSA-N
XLogP0.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661735
2-(3-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661738
2-cyclopentyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661742
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168661652
(2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid
CID 168661551
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 139653065
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168658891
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
CID 168506703
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
(2S)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-3-phenylmethoxypropanoic acid
CID 168661836

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid (CID 168661817) is (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1=CCC=CC1)N1CC(CO)CC1=O.
What is the InChIKey of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The InChIKey is WDUYAYBBXIRQSA-FFFFSGIJSA-N. The full InChI is InChI=1S/C13H17NO4/c15-8-9-6-11(16)14(7-9)12(13(17)18)10-4-2-1-3-5-10/h1-2,5,9,12,15H,3-4,6-8H2,(H,17,18)/t9?,12-/m1/s1.
What are the key properties of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 168661817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).