(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide

C17H19N3O2 — CID 95581613

IUPAC(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccccc1C#N
InChIInChI=1S/C17H19N3O2/c1-12-6-7-15(17(19)22)11-20(12)16(21)9-8-13-4-2-3-5-14(13)10-18/h2-5,8-9,12,15H,6-7,11H2,1H3,(H2,19,22)/b9-8+/t12-,15+/m1/s1
InChIKeyONDUWICZUDQBPB-XWPAEANOSA-N
MW297.36 g/mol
LogP1.68
Rot. Bonds3

About (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide

(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 95581613) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
PubChem CID95581613
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccccc1C#N
InChIInChI=1S/C17H19N3O2/c1-12-6-7-15(17(19)22)11-20(12)16(21)9-8-13-4-2-3-5-14(13)10-18/h2-5,8-9,12,15H,6-7,11H2,1H3,(H2,19,22)/b9-8+/t12-,15+/m1/s1
InChIKeyONDUWICZUDQBPB-XWPAEANOSA-N
XLogP1.68
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235
(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 100849386
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 115343364
(3R,6R)-6-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94197977
6-methyl-1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819179
(3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 94636261
6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819173
(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
1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 56819172
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (CID 95581613) is (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccccc1C#N.
What is the InChIKey of (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is ONDUWICZUDQBPB-XWPAEANOSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12-6-7-15(17(19)22)11-20(12)16(21)9-8-13-4-2-3-5-14(13)10-18/h2-5,8-9,12,15H,6-7,11H2,1H3,(H2,19,22)/b9-8+/t12-,15+/m1/s1.
What are the key properties of (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95581613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).