2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid

C14H18N2O3 — CID 168658891

IUPAC2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(C(=O)O)N1CC(CN)CC1=O
InChIInChI=1S/C14H18N2O3/c1-9-4-2-3-5-11(9)13(14(18)19)16-8-10(7-15)6-12(16)17/h2-5,10,13H,6-8,15H2,1H3,(H,18,19)
InChIKeyJKSXZXRTQJZSDB-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.93
Rot. Bonds4

About 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid (PubChem CID 168658891) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
PubChem CID168658891
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(C(=O)O)N1CC(CN)CC1=O
InChIInChI=1S/C14H18N2O3/c1-9-4-2-3-5-11(9)13(14(18)19)16-8-10(7-15)6-12(16)17/h2-5,10,13H,6-8,15H2,1H3,(H,18,19)
InChIKeyJKSXZXRTQJZSDB-UHFFFAOYSA-N
XLogP0.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168687004
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168695785
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168683679
2-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661735
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
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
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 168658755
4-(aminomethyl)-1-(1-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168658813
(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168658757

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid (CID 168658891) is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid is Cc1ccccc1C(C(=O)O)N1CC(CN)CC1=O.
What is the InChIKey of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid?
The InChIKey is JKSXZXRTQJZSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-4-2-3-5-11(9)13(14(18)19)16-8-10(7-15)6-12(16)17/h2-5,10,13H,6-8,15H2,1H3,(H,18,19).
What are the key properties of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid?
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 168658891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).