(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid

C14H17FN2O3 — CID 168659021

IUPAC(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESNCC1CC(=O)N([C@H](Cc2ccc(F)cc2)C(=O)O)C1
InChIInChI=1S/C14H17FN2O3/c15-11-3-1-9(2-4-11)5-12(14(19)20)17-8-10(7-16)6-13(17)18/h1-4,10,12H,5-8,16H2,(H,19,20)/t10?,12-/m1/s1
InChIKeySGMHHSIRPIRAQA-TVKKRMFBSA-N
MW280.30 g/mol
LogP0.63
Rot. Bonds5

About (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid

(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 168659021) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID168659021
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESNCC1CC(=O)N([C@H](Cc2ccc(F)cc2)C(=O)O)C1
InChIInChI=1S/C14H17FN2O3/c15-11-3-1-9(2-4-11)5-12(14(19)20)17-8-10(7-16)6-13(17)18/h1-4,10,12H,5-8,16H2,(H,19,20)/t10?,12-/m1/s1
InChIKeySGMHHSIRPIRAQA-TVKKRMFBSA-N
XLogP0.63
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
3-(4-chlorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674932
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168674934
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid
CID 168658950
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-(4-methylphenyl)propanoic acid
CID 168655640
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
CID 168506754
3-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)propanoic acid
CID 168701665

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 168659021) is (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid is NCC1CC(=O)N([C@H](Cc2ccc(F)cc2)C(=O)O)C1.
What is the InChIKey of (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SGMHHSIRPIRAQA-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-11-3-1-9(2-4-11)5-12(14(19)20)17-8-10(7-16)6-13(17)18/h1-4,10,12H,5-8,16H2,(H,19,20)/t10?,12-/m1/s1.
What are the key properties of (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 280.30 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 168659021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).