1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H12ClNO6 — CID 43356943

IUPAC1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H12ClNO6/c14-8-1-6(2-10-11(8)21-5-20-10)12(17)15-4-7(16)3-9(15)13(18)19/h1-2,7,9,16H,3-5H2,(H,18,19)
InChIKeyAWNPKDCUYGIQLO-UHFFFAOYSA-N
MW313.69 g/mol
LogP0.73
Rot. Bonds2

About 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43356943) has the molecular formula C13H12ClNO6 and a molecular weight of 313.69 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43356943
Molecular FormulaC13H12ClNO6
Molecular Weight313.69 g/mol
Exact Mass313.04
IUPAC Name1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H12ClNO6/c14-8-1-6(2-10-11(8)21-5-20-10)12(17)15-4-7(16)3-9(15)13(18)19/h1-2,7,9,16H,3-5H2,(H,18,19)
InChIKeyAWNPKDCUYGIQLO-UHFFFAOYSA-N
XLogP0.73
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114018207
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(7-chloro-1,3-benzodioxol-5-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 24658230
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
(7-chloro-1,3-benzodioxol-5-yl)-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093358
(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093361
1-(6-chloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356769

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 43356943) is 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is AWNPKDCUYGIQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO6/c14-8-1-6(2-10-11(8)21-5-20-10)12(17)15-4-7(16)3-9(15)13(18)19/h1-2,7,9,16H,3-5H2,(H,18,19).
What are the key properties of 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 313.69 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43356943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).