[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium

C9H18NO2+ — CID 176725428

IUPAC[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium
SMILESCCOC(=O)[C@@H]1C[C@@H]([NH3+])C[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-3-12-9(11)8-5-7(10)4-6(8)2/h6-8H,3-5,10H2,1-2H3/p+1/t6-,7-,8+/m0/s1
InChIKeyPKJAOZZRXMAAMP-BIIVOSGPSA-O
MW172.25 g/mol
LogP0.21
Rot. Bonds2

About [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium

[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium (PubChem CID 176725428) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium.

Molecular Properties

Compound Name[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium
PubChem CID176725428
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium
SMILESCCOC(=O)[C@@H]1C[C@@H]([NH3+])C[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-3-12-9(11)8-5-7(10)4-6(8)2/h6-8H,3-5,10H2,1-2H3/p+1/t6-,7-,8+/m0/s1
InChIKeyPKJAOZZRXMAAMP-BIIVOSGPSA-O
XLogP0.21
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 ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 5-hydroxy-2-methylcyclohexane-1-carboxylate
CID 22614095
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl (1R,2R,5R)-5-iodo-2-methylcyclohexane-1-carboxylate
CID 11208673
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1R,2R)-2-butanoylcyclopropane-1-carboxylate
CID 122666743
trans-ethyl (1S,2R)-2-formylcyclopropane-1-carboxylate
CID 7006445
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethyl 6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 70577498

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium?
The IUPAC name of [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium (CID 176725428) is [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium.
What is the SMILES notation for [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium?
The canonical SMILES for [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium is CCOC(=O)[C@@H]1C[C@@H]([NH3+])C[C@@H]1C.
What is the InChIKey of [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium?
The InChIKey is PKJAOZZRXMAAMP-BIIVOSGPSA-O. The full InChI is InChI=1S/C9H17NO2/c1-3-12-9(11)8-5-7(10)4-6(8)2/h6-8H,3-5,10H2,1-2H3/p+1/t6-,7-,8+/m0/s1.
What are the key properties of [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium?
[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium has a molecular weight of 172.25 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium is sourced from PubChem (CID 176725428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).