[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C19H21ClN2O6 — CID 8632686

IUPAC[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESNC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C19H21ClN2O6/c20-14-8-12(9-15-18(14)27-7-6-26-15)3-4-17(24)28-11-16(23)22-5-1-2-13(10-22)19(21)25/h3-4,8-9,13H,1-2,5-7,10-11H2,(H2,21,25)/b4-3+/t13-/m1/s1
InChIKeyUXNAAHPUYCOGQN-ITDFMYJTSA-N
MW408.84 g/mol
LogP1.39
Rot. Bonds5

About [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8632686) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
PubChem CID8632686
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESNC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C19H21ClN2O6/c20-14-8-12(9-15-18(14)27-7-6-26-15)3-4-17(24)28-11-16(23)22-5-1-2-13(10-22)19(21)25/h3-4,8-9,13H,1-2,5-7,10-11H2,(H2,21,25)/b4-3+/t13-/m1/s1
InChIKeyUXNAAHPUYCOGQN-ITDFMYJTSA-N
XLogP1.39
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.39
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-[(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-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632924
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018611
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567751
[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
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777186
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623889
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The IUPAC name of [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) is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The canonical SMILES for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is NC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The InChIKey is UXNAAHPUYCOGQN-ITDFMYJTSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c20-14-8-12(9-15-18(14)27-7-6-26-15)3-4-17(24)28-11-16(23)22-5-1-2-13(10-22)19(21)25/h3-4,8-9,13H,1-2,5-7,10-11H2,(H2,21,25)/b4-3+/t13-/m1/s1.
What are the key properties of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 408.84 g/mol, XLogP of 1.39, 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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8632686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).