N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C16H23FN2O3 — CID 3042469

IUPACN-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCCNCC.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C12H12FNO3.C4H11N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-3-5-4-2/h1-4,10H,5-7H2,(H,16,17);5H,3-4H2,1-2H3/t10-;/m0./s1
InChIKeyNRYXNOPHUPKROJ-PPHPATTJSA-N
MW310.37 g/mol
LogP2.02
Rot. Bonds5

About N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 3042469) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameN-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID3042469
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC NameN-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCCNCC.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C12H12FNO3.C4H11N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-3-5-4-2/h1-4,10H,5-7H2,(H,16,17);5H,3-4H2,1-2H3/t10-;/m0./s1
InChIKeyNRYXNOPHUPKROJ-PPHPATTJSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 42127400
5-[2-(ethylamino)ethyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 56858054
(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 10560862
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
N-[2-(ethylamino)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119507676
N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 139023926
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-ethyl-2-oxoacetamide
CID 139335049
1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354763
1-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67094985
(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155537989
(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 3042469) is N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is CCNCC.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is NRYXNOPHUPKROJ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12FNO3.C4H11N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-3-5-4-2/h1-4,10H,5-7H2,(H,16,17);5H,3-4H2,1-2H3/t10-;/m0./s1.
What are the key properties of N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 310.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3042469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).