(2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H12ClFN2O4 — CID 104877883

IUPAC(2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFN2O4/c13-7-2-1-3-8(14)10(7)15-12(20)16-5-6(17)4-9(16)11(18)19/h1-3,6,9,17H,4-5H2,(H,15,20)(H,18,19)/t6-,9+/m1/s1
InChIKeyVOMOYIWIGAVFKF-MUWHJKNJSA-N
MW302.69 g/mol
LogP1.53
Rot. Bonds2

About (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104877883) has the molecular formula C12H12ClFN2O4 and a molecular weight of 302.69 g/mol. Its IUPAC name is (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104877883
Molecular FormulaC12H12ClFN2O4
Molecular Weight302.69 g/mol
Exact Mass302.05
IUPAC Name(2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFN2O4/c13-7-2-1-3-8(14)10(7)15-12(20)16-5-6(17)4-9(16)11(18)19/h1-3,6,9,17H,4-5H2,(H,15,20)(H,18,19)/t6-,9+/m1/s1
InChIKeyVOMOYIWIGAVFKF-MUWHJKNJSA-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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999655
1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114426059
1-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82801966
(2S)-1-[(2,6-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107601792
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
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-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713503
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)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
(2S,4R)-1-[(2-chlorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841658

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 104877883) is (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1c(F)cccc1Cl.
What is the InChIKey of (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VOMOYIWIGAVFKF-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H12ClFN2O4/c13-7-2-1-3-8(14)10(7)15-12(20)16-5-6(17)4-9(16)11(18)19/h1-3,6,9,17H,4-5H2,(H,15,20)(H,18,19)/t6-,9+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-chloro-6-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,4R)-1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104877883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).