(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid

C15H18N4O3 — CID 168655640

IUPAC(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C15H18N4O3/c1-10-2-4-11(5-3-10)6-13(15(21)22)19-9-12(7-14(19)20)8-17-18-16/h2-5,12-13H,6-9H2,1H3,(H,21,22)/t12?,13-/m0/s1
InChIKeyRDZGUPCFSCFUPG-ABLWVSNPSA-N
MW302.33 g/mol
LogP2.15
Rot. Bonds6

About (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid

(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid (PubChem CID 168655640) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid
PubChem CID168655640
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C15H18N4O3/c1-10-2-4-11(5-3-10)6-13(15(21)22)19-9-12(7-14(19)20)8-17-18-16/h2-5,12-13H,6-9H2,1H3,(H,21,22)/t12?,13-/m0/s1
InChIKeyRDZGUPCFSCFUPG-ABLWVSNPSA-N
XLogP2.15
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]pentanoic acid
CID 168655566
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybutanoic acid
CID 168655684
4-(azidomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168655705
(2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716607
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
CID 168655742
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168655452
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
4-(azidomethyl)-1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168655595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid (CID 168655640) is (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N2CC(CN=[N+]=[N-])CC2=O)cc1.
What is the InChIKey of (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is RDZGUPCFSCFUPG-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-10-2-4-11(5-3-10)6-13(15(21)22)19-9-12(7-14(19)20)8-17-18-16/h2-5,12-13H,6-9H2,1H3,(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid?
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 168655640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).