[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium

C9H18NO2+ — CID 6946484

IUPAC[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1[NH3+]
InChIInChI=1S/C9H17NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8H,2-6,10H2,1H3/p+1/t7-,8-/m0/s1
InChIKeyVODUKXHGDCJEOZ-YUMQZZPRSA-O
MW172.25 g/mol
LogP0.35
Rot. Bonds2

About [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium

[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium (PubChem CID 6946484) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium.

Molecular Properties

Compound Name[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
PubChem CID6946484
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1[NH3+]
InChIInChI=1S/C9H17NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8H,2-6,10H2,1H3/p+1/t7-,8-/m0/s1
InChIKeyVODUKXHGDCJEOZ-YUMQZZPRSA-O
XLogP0.35
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
CID 101255181
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium?
The IUPAC name of [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium (CID 6946484) is [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium.
What is the SMILES notation for [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium?
The canonical SMILES for [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium is CCOC(=O)[C@H]1CCCC[C@@H]1[NH3+].
What is the InChIKey of [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium?
The InChIKey is VODUKXHGDCJEOZ-YUMQZZPRSA-O. The full InChI is InChI=1S/C9H17NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8H,2-6,10H2,1H3/p+1/t7-,8-/m0/s1.
What are the key properties of [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium?
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium has a molecular weight of 172.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium is sourced from PubChem (CID 6946484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).