(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide

C17H19ClN2O4 — CID 100849387

IUPAC(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H19ClN2O4/c1-10-2-4-12(17(19)22)8-20(10)15(21)5-3-11-6-13(18)16-14(7-11)23-9-24-16/h3,5-7,10,12H,2,4,8-9H2,1H3,(H2,19,22)/b5-3-/t10-,12-/m1/s1
InChIKeyKYJQQZVZCYNIHJ-SIIXBRRKSA-N
MW350.80 g/mol
LogP2.19
Rot. Bonds3

About (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide

(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 100849387) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
PubChem CID100849387
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H19ClN2O4/c1-10-2-4-12(17(19)22)8-20(10)15(21)5-3-11-6-13(18)16-14(7-11)23-9-24-16/h3,5-7,10,12H,2,4,8-9H2,1H3,(H2,19,22)/b5-3-/t10-,12-/m1/s1
InChIKeyKYJQQZVZCYNIHJ-SIIXBRRKSA-N
XLogP2.19
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636248
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 115343364
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632924
(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100841603
(3R,6R)-1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 24504482
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 126773273
6-methyl-1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819179
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
CID 49402728

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (CID 100849387) is (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is KYJQQZVZCYNIHJ-SIIXBRRKSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-10-2-4-12(17(19)22)8-20(10)15(21)5-3-11-6-13(18)16-14(7-11)23-9-24-16/h3,5-7,10,12H,2,4,8-9H2,1H3,(H2,19,22)/b5-3-/t10-,12-/m1/s1.
What are the key properties of (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 350.80 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 100849387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).