cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate

C10H19NO2 — CID 129463117

IUPACcis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](N(C)C)C1
InChIInChI=1S/C10H19NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyMJTSHDSFJWBGJS-DTWKUNHWSA-N
MW185.27 g/mol
LogP1.28
Rot. Bonds2

About cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate (PubChem CID 129463117) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate
PubChem CID129463117
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namecis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](N(C)C)C1
InChIInChI=1S/C10H19NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyMJTSHDSFJWBGJS-DTWKUNHWSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1R,3S)-3-(dimethylamino)cyclopentane-1-carboxylate
CID 99996118
methyl 3-(dimethylamino)cyclobutane-1-carboxylate
CID 90410277
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl cyclobutanecarboxylate;hydrate
CID 175300594
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
CID 159774506
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate (CID 129463117) is cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](N(C)C)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate?
The InChIKey is MJTSHDSFJWBGJS-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate has a molecular weight of 185.27 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 129463117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).