(2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H17FN2O4 — CID 63842361

IUPAC(2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O4/c1-2-16(10-5-3-4-9(15)6-10)14(21)17-8-11(18)7-12(17)13(19)20/h3-6,11-12,18H,2,7-8H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyXFAWTJWQDAAZGQ-NEPJUHHUSA-N
MW296.30 g/mol
LogP1.29
Rot. Bonds3

About (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63842361) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63842361
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name(2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O4/c1-2-16(10-5-3-4-9(15)6-10)14(21)17-8-11(18)7-12(17)13(19)20/h3-6,11-12,18H,2,7-8H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyXFAWTJWQDAAZGQ-NEPJUHHUSA-N
XLogP1.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-hydroxy-1-[methyl-(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63842195
N-ethyl-N-(3-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 116655222
(2S)-1-[3-(3-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153262
(2R,4R)-1-[3-(3-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000573
(2S)-1-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 28510403
1-[2-(3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61200985
(2S,4R)-1-[2-(3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843550
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
(2S,4R)-1-[(3,5-dimethylphenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842028
(2S,4R)-1-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843043
4-hydroxy-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65487736
1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16774023

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63842361) is (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCN(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1cccc(F)c1.
What is the InChIKey of (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XFAWTJWQDAAZGQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-2-16(10-5-3-4-9(15)6-10)14(21)17-8-11(18)7-12(17)13(19)20/h3-6,11-12,18H,2,7-8H2,1H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[ethyl-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63842361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).