2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid

C13H16ClNO4 — CID 12820634

IUPAC2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2C[C@@H](O)[C@@H](O)C2)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-7(13(18)19)8-2-3-10(9(14)4-8)15-5-11(16)12(17)6-15/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,18,19)/t7?,11-,12+
InChIKeyABLDHWWZDFTYIM-HHDXEDMSSA-N
MW285.73 g/mol
LogP1.07
Rot. Bonds3

About 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid

2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid (PubChem CID 12820634) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
PubChem CID12820634
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2C[C@@H](O)[C@@H](O)C2)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-7(13(18)19)8-2-3-10(9(14)4-8)15-5-11(16)12(17)6-15/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,18,19)/t7?,11-,12+
InChIKeyABLDHWWZDFTYIM-HHDXEDMSSA-N
XLogP1.07
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 58270648
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1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
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1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone
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2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
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1-[3-chloro-4-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanamine
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2-[3-amino-4-(3-hydroxypiperidin-1-yl)phenyl]propanoic acid
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(1S)-1-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanol
CID 78939185
(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
CID 103535462
2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid
CID 77128938
ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate
CID 139880340

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid (CID 12820634) is 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(N2C[C@@H](O)[C@@H](O)C2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid?
The InChIKey is ABLDHWWZDFTYIM-HHDXEDMSSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-7(13(18)19)8-2-3-10(9(14)4-8)15-5-11(16)12(17)6-15/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,18,19)/t7?,11-,12+.
What are the key properties of 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid?
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 12820634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).