(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H11BrF2N2O4 — CID 65499028

IUPAC(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11BrF2N2O4/c13-5-1-7(14)10(8(15)2-5)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
InChIKeyHZPQEUUYHSTTQL-HSOSERFQSA-N
MW365.13 g/mol
LogP1.78
Rot. Bonds2

About (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 65499028) has the molecular formula C12H11BrF2N2O4 and a molecular weight of 365.13 g/mol. Its IUPAC name is (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID65499028
Molecular FormulaC12H11BrF2N2O4
Molecular Weight365.13 g/mol
Exact Mass363.99
IUPAC Name(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11BrF2N2O4/c13-5-1-7(14)10(8(15)2-5)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
InChIKeyHZPQEUUYHSTTQL-HSOSERFQSA-N
XLogP1.78
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2,6-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107601792
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714832
1-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82801966
(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
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
1-[(2,5-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61468472
(2S)-1-[(2,5-difluoro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103586807
(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82860449
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 65499028) is (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HZPQEUUYHSTTQL-HSOSERFQSA-N. The full InChI is InChI=1S/C12H11BrF2N2O4/c13-5-1-7(14)10(8(15)2-5)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)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 365.13 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65499028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).