ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate

C18H33NO2 — CID 124841100

IUPACethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](NC2CCC(C)(C)CC2)C[C@H]1C
InChIInChI=1S/C18H33NO2/c1-5-21-17(20)16-7-6-15(12-13(16)2)19-14-8-10-18(3,4)11-9-14/h13-16,19H,5-12H2,1-4H3/t13-,15+,16-/m1/s1
InChIKeyWNQZBQCCYVWQBJ-VNQPRFMTSA-N
MW295.47 g/mol
LogP3.91
Rot. Bonds4

About ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate

ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate (PubChem CID 124841100) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate
PubChem CID124841100
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Nameethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](NC2CCC(C)(C)CC2)C[C@H]1C
InChIInChI=1S/C18H33NO2/c1-5-21-17(20)16-7-6-15(12-13(16)2)19-14-8-10-18(3,4)11-9-14/h13-16,19H,5-12H2,1-4H3/t13-,15+,16-/m1/s1
InChIKeyWNQZBQCCYVWQBJ-VNQPRFMTSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate (CID 124841100) is ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@H](NC2CCC(C)(C)CC2)C[C@H]1C.
What is the InChIKey of ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate?
The InChIKey is WNQZBQCCYVWQBJ-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H33NO2/c1-5-21-17(20)16-7-6-15(12-13(16)2)19-14-8-10-18(3,4)11-9-14/h13-16,19H,5-12H2,1-4H3/t13-,15+,16-/m1/s1.
What are the key properties of ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate?
ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate has a molecular weight of 295.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 124841100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).