trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate

C13H25NO3 — CID 163065190

IUPACtrans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(N(C)C)CCCC[C@@]1(O)CC
InChIInChI=1S/C13H25NO3/c1-5-12(16)9-7-8-10-13(12,14(3)4)11(15)17-6-2/h16H,5-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyPGJJWEQJZIWKQY-QWHCGFSZSA-N
MW243.35 g/mol
LogP1.57
Rot. Bonds4

About trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate

trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate (PubChem CID 163065190) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate
PubChem CID163065190
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametrans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(N(C)C)CCCC[C@@]1(O)CC
InChIInChI=1S/C13H25NO3/c1-5-12(16)9-7-8-10-13(12,14(3)4)11(15)17-6-2/h16H,5-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyPGJJWEQJZIWKQY-QWHCGFSZSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylic acid
CID 162909891
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
cyclohexane;N,N-dimethylmethanamine;ethyl acetate
CID 166691993
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-ethylsulfonylcyclopentane-1-carboxylate
CID 99996901
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate
CID 167134264
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 2-acetylspiro[3.4]octane-2-carboxylate
CID 79560430
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate (CID 163065190) is trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate is CCOC(=O)[C@]1(N(C)C)CCCC[C@@]1(O)CC.
What is the InChIKey of trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is PGJJWEQJZIWKQY-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-12(16)9-7-8-10-13(12,14(3)4)11(15)17-6-2/h16H,5-10H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate?
trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-1-(dimethylamino)-2-ethyl-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 163065190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).