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

C16H19ClN2O2 — CID 94636248

IUPAC(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-11-6-7-13(16(18)21)10-19(11)15(20)9-8-12-4-2-3-5-14(12)17/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,18,21)/b9-8+/t11-,13+/m1/s1
InChIKeyQKCACFDDBHDIGJ-UZPJXDOOSA-N
MW306.79 g/mol
LogP2.47
Rot. Bonds3

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

(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 94636248) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
PubChem CID94636248
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-11-6-7-13(16(18)21)10-19(11)15(20)9-8-12-4-2-3-5-14(12)17/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,18,21)/b9-8+/t11-,13+/m1/s1
InChIKeyQKCACFDDBHDIGJ-UZPJXDOOSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95581613
(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 100849386
(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100841603
1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 56819172
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-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100849387
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (CID 94636248) is (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is QKCACFDDBHDIGJ-UZPJXDOOSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11-6-7-13(16(18)21)10-19(11)15(20)9-8-12-4-2-3-5-14(12)17/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,18,21)/b9-8+/t11-,13+/m1/s1.
What are the key properties of (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 306.79 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 94636248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).