(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H12ClFN2O4 — CID 64714455

IUPAC(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H12ClFN2O4/c13-6-1-2-8(14)9(3-6)15-12(20)16-5-7(17)4-10(16)11(18)19/h1-3,7,10,17H,4-5H2,(H,15,20)(H,18,19)/t7-,10-/m0/s1
InChIKeyRACLEBHFKWOLMT-XVKPBYJWSA-N
MW302.69 g/mol
LogP1.53
Rot. Bonds2

About (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714455) has the molecular formula C12H12ClFN2O4 and a molecular weight of 302.69 g/mol. Its IUPAC name is (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714455
Molecular FormulaC12H12ClFN2O4
Molecular Weight302.69 g/mol
Exact Mass302.05
IUPAC Name(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H12ClFN2O4/c13-6-1-2-8(14)9(3-6)15-12(20)16-5-7(17)4-10(16)11(18)19/h1-3,7,10,17H,4-5H2,(H,15,20)(H,18,19)/t7-,10-/m0/s1
InChIKeyRACLEBHFKWOLMT-XVKPBYJWSA-N
XLogP1.53
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
(2S)-1-[(2,5-difluoro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103586807
4-hydroxy-1-[(2,4,5-trichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61182258
(2R,4R)-1-[(3-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999655
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382
(2S,4R)-1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045568
(2S,4R)-1-[(4-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843203
(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61194614
(2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104877883
(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000168
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714832
(2S)-1-[(2,5-dichloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104727758

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714455) is (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RACLEBHFKWOLMT-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H12ClFN2O4/c13-6-1-2-8(14)9(3-6)15-12(20)16-5-7(17)4-10(16)11(18)19/h1-3,7,10,17H,4-5H2,(H,15,20)(H,18,19)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 302.69 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).