(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C12H12ClNO5 — CID 106671947

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CC(O)C(O)C1
InChIInChI=1S/C12H12ClNO5/c13-7-1-6(2-10-11(7)19-5-18-10)12(17)14-3-8(15)9(16)4-14/h1-2,8-9,15-16H,3-5H2
InChIKeyUCJWWERRCNXERK-UHFFFAOYSA-N
MW285.68 g/mol
LogP0.25
Rot. Bonds1

About (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106671947) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106671947
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CC(O)C(O)C1
InChIInChI=1S/C12H12ClNO5/c13-7-1-6(2-10-11(7)19-5-18-10)12(17)14-3-8(15)9(16)4-14/h1-2,8-9,15-16H,3-5H2
InChIKeyUCJWWERRCNXERK-UHFFFAOYSA-N
XLogP0.25
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
(7-chloro-1,3-benzodioxol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493369
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
1-(7-chloro-1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356943
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 119520626

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106671947) is (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCO2)N1CC(O)C(O)C1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is UCJWWERRCNXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-7-1-6(2-10-11(7)19-5-18-10)12(17)14-3-8(15)9(16)4-14/h1-2,8-9,15-16H,3-5H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 285.68 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106671947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).