1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C13H16N2O3 — CID 168691470

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNCc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H16N2O3/c14-6-9-1-3-10(4-2-9)7-15-8-11(13(17)18)5-12(15)16/h1-4,11H,5-8,14H2,(H,17,18)
InChIKeyAYSDKZPNLHWZRJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.58
Rot. Bonds4

About 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691470) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691470
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNCc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H16N2O3/c14-6-9-1-3-10(4-2-9)7-15-8-11(13(17)18)5-12(15)16/h1-4,11H,5-8,14H2,(H,17,18)
InChIKeyAYSDKZPNLHWZRJ-UHFFFAOYSA-N
XLogP0.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691429
(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95132360
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
1-(furan-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83192727
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691470) is 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is NCc1ccc(CN2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is AYSDKZPNLHWZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-6-9-1-3-10(4-2-9)7-15-8-11(13(17)18)5-12(15)16/h1-4,11H,5-8,14H2,(H,17,18).
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).