(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H15BrN2O5 — CID 82860449

IUPAC(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(Br)cc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C13H15BrN2O5/c1-21-10-3-7(14)2-8(4-10)15-13(20)16-6-9(17)5-11(16)12(18)19/h2-4,9,11,17H,5-6H2,1H3,(H,15,20)(H,18,19)/t9-,11-/m1/s1
InChIKeyKFUONGWMCGBNFQ-MWLCHTKSSA-N
MW359.18 g/mol
LogP1.51
Rot. Bonds3

About (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 82860449) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID82860449
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(Br)cc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C13H15BrN2O5/c1-21-10-3-7(14)2-8(4-10)15-13(20)16-6-9(17)5-11(16)12(18)19/h2-4,9,11,17H,5-6H2,1H3,(H,15,20)(H,18,19)/t9-,11-/m1/s1
InChIKeyKFUONGWMCGBNFQ-MWLCHTKSSA-N
XLogP1.51
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid
CID 82859262
(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65499028
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714832
1-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61181705
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
1-[(3-bromo-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82860741
(2R,4R)-1-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000351
1-[(2,5-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61468472
(2S,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843514
(2R,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000304
1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61190492

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 82860449) is (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is COc1cc(Br)cc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KFUONGWMCGBNFQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-21-10-3-7(14)2-8(4-10)15-13(20)16-6-9(17)5-11(16)12(18)19/h2-4,9,11,17H,5-6H2,1H3,(H,15,20)(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 359.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82860449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).