(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid

C13H14N4O4 — CID 168655742

IUPAC(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
SMILES[N-]=[N+]=NCC1CC(=O)N([C@@H](C(=O)O)c2ccc(O)cc2)C1
InChIInChI=1S/C13H14N4O4/c14-16-15-6-8-5-11(19)17(7-8)12(13(20)21)9-1-3-10(18)4-2-9/h1-4,8,12,18H,5-7H2,(H,20,21)/t8?,12-/m1/s1
InChIKeyASOCDAPQXUGLML-LESKNEHBSA-N
MW290.28 g/mol
LogP1.68
Rot. Bonds5

About (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid

(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid (PubChem CID 168655742) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
PubChem CID168655742
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
SMILES[N-]=[N+]=NCC1CC(=O)N([C@@H](C(=O)O)c2ccc(O)cc2)C1
InChIInChI=1S/C13H14N4O4/c14-16-15-6-8-5-11(19)17(7-8)12(13(20)21)9-1-3-10(18)4-2-9/h1-4,8,12,18H,5-7H2,(H,20,21)/t8?,12-/m1/s1
InChIKeyASOCDAPQXUGLML-LESKNEHBSA-N
XLogP1.68
TPSA126.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid
CID 168655650
2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid
CID 168707779
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybutanoic acid
CID 168655684
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168655566
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid
CID 168655640
4-(azidomethyl)-1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168655595
4-(azidomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168655705
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-(azidomethyl)-1-[3-hydroxy-1-(4-methoxyphenyl)propyl]pyrrolidin-2-one
CID 168655610
4-(azidomethyl)-1-[cyclopentyl-(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 168655659
4-(azidomethyl)-1-(2,2-diphenylethyl)pyrrolidin-2-one
CID 168657119
2-(4-amino-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168698845

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid (CID 168655742) is (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid is [N-]=[N+]=NCC1CC(=O)N([C@@H](C(=O)O)c2ccc(O)cc2)C1.
What is the InChIKey of (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid?
The InChIKey is ASOCDAPQXUGLML-LESKNEHBSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-16-15-6-8-5-11(19)17(7-8)12(13(20)21)9-1-3-10(18)4-2-9/h1-4,8,12,18H,5-7H2,(H,20,21)/t8?,12-/m1/s1.
What are the key properties of (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid?
(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 290.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 168655742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).