(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate

C16H19N2O3- — CID 7058231

IUPAC(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESCC1=C[C@@H](C)[C@H](C(=O)[O-])[C@@H](C(=O)NCc2cccnc2)C1
InChIInChI=1S/C16H20N2O3/c1-10-6-11(2)14(16(20)21)13(7-10)15(19)18-9-12-4-3-5-17-8-12/h3-6,8,11,13-14H,7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t11-,13+,14+/m1/s1
InChIKeyBWUMIDKCCNRFQN-XBFCOCLRSA-M
MW287.34 g/mol
LogP0.67
Rot. Bonds4

About (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate

(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 7058231) has the molecular formula C16H19N2O3- and a molecular weight of 287.34 g/mol. Its IUPAC name is (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID7058231
Molecular FormulaC16H19N2O3-
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESCC1=C[C@@H](C)[C@H](C(=O)[O-])[C@@H](C(=O)NCc2cccnc2)C1
InChIInChI=1S/C16H20N2O3/c1-10-6-11(2)14(16(20)21)13(7-10)15(19)18-9-12-4-3-5-17-8-12/h3-6,8,11,13-14H,7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t11-,13+,14+/m1/s1
InChIKeyBWUMIDKCCNRFQN-XBFCOCLRSA-M
XLogP0.67
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 782180
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
(3R,4R)-4-amino-1-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 89470272
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
2-N-[2-(dimethylamino)ethyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133655
N-(pyridin-3-ylmethyl)adamantane-2-carboxamide
CID 46532026
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476
(15S)-N-(pyridin-3-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 802639
trans-(1R,2R)-2-(4-cyanophenyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 166322112
3-amino-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 66030290

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 7058231) is (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate is CC1=C[C@@H](C)[C@H](C(=O)[O-])[C@@H](C(=O)NCc2cccnc2)C1.
What is the InChIKey of (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is BWUMIDKCCNRFQN-XBFCOCLRSA-M. The full InChI is InChI=1S/C16H20N2O3/c1-10-6-11(2)14(16(20)21)13(7-10)15(19)18-9-12-4-3-5-17-8-12/h3-6,8,11,13-14H,7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t11-,13+,14+/m1/s1.
What are the key properties of (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate?
(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7058231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).