1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid

C14H18N2O3 — CID 81322694

IUPAC1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESNCc1ccccc1CC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H18N2O3/c15-8-11-4-2-1-3-10(11)7-13(17)16-6-5-12(9-16)14(18)19/h1-4,12H,5-9,15H2,(H,18,19)
InChIKeyMWUFJQMDBONUIE-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.62
Rot. Bonds4

About 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 81322694) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID81322694
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESNCc1ccccc1CC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H18N2O3/c15-8-11-4-2-1-3-10(11)7-13(17)16-6-5-12(9-16)14(18)19/h1-4,12H,5-9,15H2,(H,18,19)
InChIKeyMWUFJQMDBONUIE-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-iodophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120533907
2-[2-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 81322086
1-[2-[2-(difluoromethoxy)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354951
2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 81322397
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-[2-(aminomethyl)phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 81312460
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438
(3R)-1-[2-[(2-chlorophenyl)methoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 124700128
2-[2-(aminomethyl)phenyl]-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 81322025

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid (CID 81322694) is 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid is NCc1ccccc1CC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MWUFJQMDBONUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-8-11-4-2-1-3-10(11)7-13(17)16-6-5-12(9-16)14(18)19/h1-4,12H,5-9,15H2,(H,18,19).
What are the key properties of 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81322694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).