[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C18H19ClN2O6 — CID 8632924

IUPAC[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESNC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C18H19ClN2O6/c19-13-6-11(7-14-17(13)27-10-26-14)3-4-16(23)25-9-15(22)21-5-1-2-12(8-21)18(20)24/h3-4,6-7,12H,1-2,5,8-10H2,(H2,20,24)/b4-3+/t12-/m1/s1
InChIKeyZRPJPKVQYDMTMO-AAOUONPWSA-N
MW394.81 g/mol
LogP1.35
Rot. Bonds5

About [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8632924) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8632924
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESNC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C18H19ClN2O6/c19-13-6-11(7-14-17(13)27-10-26-14)3-4-16(23)25-9-15(22)21-5-1-2-12(8-21)18(20)24/h3-4,6-7,12H,1-2,5,8-10H2,(H2,20,24)/b4-3+/t12-/m1/s1
InChIKeyZRPJPKVQYDMTMO-AAOUONPWSA-N
XLogP1.35
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567751
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018611
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 9287886
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333491
1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
CID 49402728
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100849387
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661079
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865635

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8632924) is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is NC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)C1.
What is the InChIKey of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is ZRPJPKVQYDMTMO-AAOUONPWSA-N. The full InChI is InChI=1S/C18H19ClN2O6/c19-13-6-11(7-14-17(13)27-10-26-14)3-4-16(23)25-9-15(22)21-5-1-2-12(8-21)18(20)24/h3-4,6-7,12H,1-2,5,8-10H2,(H2,20,24)/b4-3+/t12-/m1/s1.
What are the key properties of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 394.81 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8632924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).