[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C16H17ClN2O6 — CID 8567751

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C16H17ClN2O6/c17-11-4-10(5-12-14(11)25-8-24-12)16(22)23-7-13(20)19-3-1-2-9(6-19)15(18)21/h4-5,9H,1-3,6-8H2,(H2,18,21)/t9-/m0/s1
InChIKeyDSTYNVFEKAHJHI-VIFPVBQESA-N
MW368.77 g/mol
LogP0.95
Rot. Bonds4

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8567751) has the molecular formula C16H17ClN2O6 and a molecular weight of 368.77 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8567751
Molecular FormulaC16H17ClN2O6
Molecular Weight368.77 g/mol
Exact Mass368.08
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C16H17ClN2O6/c17-11-4-10(5-12-14(11)25-8-24-12)16(22)23-7-13(20)19-3-1-2-9(6-19)15(18)21/h4-5,9H,1-3,6-8H2,(H2,18,21)/t9-/m0/s1
InChIKeyDSTYNVFEKAHJHI-VIFPVBQESA-N
XLogP0.95
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632924
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567764
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632686
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632685
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202965
(3S)-1-[2-(3,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 38895516
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 9200082
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8567751) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is NC(=O)[C@H]1CCCN(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is DSTYNVFEKAHJHI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17ClN2O6/c17-11-4-10(5-12-14(11)25-8-24-12)16(22)23-7-13(20)19-3-1-2-9(6-19)15(18)21/h4-5,9H,1-3,6-8H2,(H2,18,21)/t9-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 368.77 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8567751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).