(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid

C14H14ClNO5 — CID 78925377

IUPAC(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C14H14ClNO5/c15-10-4-9(5-11-12(10)21-7-20-11)13(17)16-3-1-2-8(6-16)14(18)19/h4-5,8H,1-3,6-7H2,(H,18,19)/t8-/m0/s1
InChIKeyPDZKGOXPAAUOMT-QMMMGPOBSA-N
MW311.72 g/mol
LogP2.01
Rot. Bonds2

About (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 78925377) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID78925377
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C14H14ClNO5/c15-10-4-9(5-11-12(10)21-7-20-11)13(17)16-3-1-2-8(6-16)14(18)19/h4-5,8H,1-3,6-7H2,(H,18,19)/t8-/m0/s1
InChIKeyPDZKGOXPAAUOMT-QMMMGPOBSA-N
XLogP2.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(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
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid
CID 125132586
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
(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
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567751
2-[(2R)-4-(7-chloro-1,3-benzodioxole-5-carbonyl)morpholin-2-yl]acetic acid
CID 125118675

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid (CID 78925377) is (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cc(Cl)c3c(c2)OCO3)C1.
What is the InChIKey of (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is PDZKGOXPAAUOMT-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14ClNO5/c15-10-4-9(5-11-12(10)21-7-20-11)13(17)16-3-1-2-8(6-16)14(18)19/h4-5,8H,1-3,6-7H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 311.72 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 78925377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).