cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate

C17H24N2O3 — CID 124863346

IUPACcis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate
SMILESC[C@@H]1CCC[C@H](C(=O)O[C@@H](C)C(=O)NCc2ccccn2)C1
InChIInChI=1S/C17H24N2O3/c1-12-6-5-7-14(10-12)17(21)22-13(2)16(20)19-11-15-8-3-4-9-18-15/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m1/s1
InChIKeyROVOKUVCYYJKGH-RDBSUJKOSA-N
MW304.39 g/mol
LogP2.46
Rot. Bonds5

About cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate

cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate (PubChem CID 124863346) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate
PubChem CID124863346
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namecis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate
SMILESC[C@@H]1CCC[C@H](C(=O)O[C@@H](C)C(=O)NCc2ccccn2)C1
InChIInChI=1S/C17H24N2O3/c1-12-6-5-7-14(10-12)17(21)22-13(2)16(20)19-11-15-8-3-4-9-18-15/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m1/s1
InChIKeyROVOKUVCYYJKGH-RDBSUJKOSA-N
XLogP2.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-3-methyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 178156221
3-methyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide;propane
CID 144736514
(2R)-2-acetamido-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 35511470
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273
(2S)-2-(4-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 40697022
1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-2-ylmethyl)urea
CID 95178018
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 15996427
N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71691768
2-(3-methylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 108999232
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
1-(2,3-dimethylcyclohexyl)-3-(pyridin-2-ylmethyl)urea
CID 47125969

Frequently Asked Questions

What is the IUPAC name of cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate (CID 124863346) is cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate is C[C@@H]1CCC[C@H](C(=O)O[C@@H](C)C(=O)NCc2ccccn2)C1.
What is the InChIKey of cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate?
The InChIKey is ROVOKUVCYYJKGH-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-6-5-7-14(10-12)17(21)22-13(2)16(20)19-11-15-8-3-4-9-18-15/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m1/s1.
What are the key properties of cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate?
cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl] (1S,3R)-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 124863346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).