2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid

C12H13NO5 — CID 107214692

IUPAC2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H13NO5/c14-9-5-13(6-10(9)15)11(16)7-3-1-2-4-8(7)12(17)18/h1-4,9-10,14-15H,5-6H2,(H,17,18)/t9-,10+
InChIKeyHVFLDKHOEHISKD-AOOOYVTPSA-N
MW251.24 g/mol
LogP-0.44
Rot. Bonds2

About 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid

2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid (PubChem CID 107214692) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
PubChem CID107214692
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H13NO5/c14-9-5-13(6-10(9)15)11(16)7-3-1-2-4-8(7)12(17)18/h1-4,9-10,14-15H,5-6H2,(H,17,18)/t9-,10+
InChIKeyHVFLDKHOEHISKD-AOOOYVTPSA-N
XLogP-0.44
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thiomorpholine-4-carbonyl)benzoic acid
CID 14298712
2-(3-aminopiperidine-1-carbonyl)benzoic acid
CID 61403703
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670631
2-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]benzoic acid
CID 102932282
(3,4-dihydroxypyrrolidin-1-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 106669828
2-(4-methoxypiperidine-1-carbonyl)benzoic acid
CID 43372663
2-(3-ethylpiperidine-1-carbonyl)benzoic acid
CID 43584267
5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxylic acid
CID 106670963
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
3-(3,4-dihydroxypyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 106671277
hydron;phthalic acid
CID 67386665

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid (CID 107214692) is 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is HVFLDKHOEHISKD-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H13NO5/c14-9-5-13(6-10(9)15)11(16)7-3-1-2-4-8(7)12(17)18/h1-4,9-10,14-15H,5-6H2,(H,17,18)/t9-,10+.
What are the key properties of 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid?
2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 251.24 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 107214692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).