(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

C13H14ClNO4 — CID 107224669

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCC[C@H](O)C1
InChIInChI=1S/C13H14ClNO4/c14-10-4-8(5-11-12(10)19-7-18-11)13(17)15-3-1-2-9(16)6-15/h4-5,9,16H,1-3,6-7H2/t9-/m0/s1
InChIKeyJMMZSNINJORSHV-VIFPVBQESA-N
MW283.71 g/mol
LogP1.67
Rot. Bonds1

About (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 107224669) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID107224669
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCC[C@H](O)C1
InChIInChI=1S/C13H14ClNO4/c14-10-4-8(5-11-12(10)19-7-18-11)13(17)15-3-1-2-9(16)6-15/h4-5,9,16H,1-3,6-7H2/t9-/m0/s1
InChIKeyJMMZSNINJORSHV-VIFPVBQESA-N
XLogP1.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497
(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995174
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(3-amino-4,5-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 61094418
[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)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 107224669) is (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC[C@H](O)C1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is JMMZSNINJORSHV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-10-4-8(5-11-12(10)19-7-18-11)13(17)15-3-1-2-9(16)6-15/h4-5,9,16H,1-3,6-7H2/t9-/m0/s1.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 283.71 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 107224669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).