(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H11F3N2O4 — CID 64714832

IUPAC(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3N2O4/c13-7-1-5(2-8(14)10(7)15)16-12(21)17-4-6(18)3-9(17)11(19)20/h1-2,6,9,18H,3-4H2,(H,16,21)(H,19,20)/t6-,9-/m0/s1
InChIKeyTXHBTZAVLHDNCB-RCOVLWMOSA-N
MW304.22 g/mol
LogP1.16
Rot. Bonds2

About (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64714832) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64714832
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3N2O4/c13-7-1-5(2-8(14)10(7)15)16-12(21)17-4-6(18)3-9(17)11(19)20/h1-2,6,9,18H,3-4H2,(H,16,21)(H,19,20)/t6-,9-/m0/s1
InChIKeyTXHBTZAVLHDNCB-RCOVLWMOSA-N
XLogP1.16
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65499028
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
1-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82801966
(2S)-1-[(2,5-difluoro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103586807
(2R,4R)-4-hydroxy-1-(pyrimidin-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107589213
(2S,4R)-1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045568
4-hydroxy-1-[(3-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186085
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382
(2S)-1-[(3-carbamoylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107809446
(2R,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000304

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 64714832) is (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TXHBTZAVLHDNCB-RCOVLWMOSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-7-1-5(2-8(14)10(7)15)16-12(21)17-4-6(18)3-9(17)11(19)20/h1-2,6,9,18H,3-4H2,(H,16,21)(H,19,20)/t6-,9-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 304.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).