cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate

C15H19ClN2O3 — CID 118126863

IUPACcis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(C(=O)c2ncc(Cl)cn2)C[C@@H]1C
InChIInChI=1S/C15H19ClN2O3/c1-3-21-15(20)12-5-4-10(6-9(12)2)13(19)14-17-7-11(16)8-18-14/h7-10,12H,3-6H2,1-2H3/t9-,10?,12+/m0/s1
InChIKeyMXTZZHXYWZIWEM-VXFCFVAISA-N
MW310.78 g/mol
LogP2.93
Rot. Bonds4

About cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate

cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate (PubChem CID 118126863) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate
PubChem CID118126863
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Namecis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(C(=O)c2ncc(Cl)cn2)C[C@@H]1C
InChIInChI=1S/C15H19ClN2O3/c1-3-21-15(20)12-5-4-10(6-9(12)2)13(19)14-17-7-11(16)8-18-14/h7-10,12H,3-6H2,1-2H3/t9-,10?,12+/m0/s1
InChIKeyMXTZZHXYWZIWEM-VXFCFVAISA-N
XLogP2.93
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-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

ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 123485807
ethyl 2-(5-chloropyrazin-2-yl)cyclopropane-1-carboxylate
CID 135262621
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorocyclopentane-1-carboxylate
CID 68893767
trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium
CID 176725428
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate
CID 124841100

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate (CID 118126863) is cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC(C(=O)c2ncc(Cl)cn2)C[C@@H]1C.
What is the InChIKey of cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate?
The InChIKey is MXTZZHXYWZIWEM-VXFCFVAISA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-3-21-15(20)12-5-4-10(6-9(12)2)13(19)14-17-7-11(16)8-18-14/h7-10,12H,3-6H2,1-2H3/t9-,10?,12+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 118126863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).