methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

C11H17NO3 — CID 166848927

IUPACmethyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCOC(=O)C1CC2CC(C(N)=O)CC2C1
InChIInChI=1S/C11H17NO3/c1-15-11(14)9-4-6-2-8(10(12)13)3-7(6)5-9/h6-9H,2-5H2,1H3,(H2,12,13)
InChIKeyYVPHLBZCBLNXPX-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.70
Rot. Bonds2

About methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (PubChem CID 166848927) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
PubChem CID166848927
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCOC(=O)C1CC2CC(C(N)=O)CC2C1
InChIInChI=1S/C11H17NO3/c1-15-11(14)9-4-6-2-8(10(12)13)3-7(6)5-9/h6-9H,2-5H2,1H3,(H2,12,13)
InChIKeyYVPHLBZCBLNXPX-UHFFFAOYSA-N
XLogP0.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
bicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 141100816
methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
CID 124857523
methyl (1S,5S,6S)-6-aminobicyclo[3.2.0]heptane-3-carboxylate;hydrochloride
CID 178190128
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
bicyclo[3.2.0]heptane-3-carboxamide
CID 53431016
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The IUPAC name of methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (CID 166848927) is methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is COC(=O)C1CC2CC(C(N)=O)CC2C1.
What is the InChIKey of methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The InChIKey is YVPHLBZCBLNXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-15-11(14)9-4-6-2-8(10(12)13)3-7(6)5-9/h6-9H,2-5H2,1H3,(H2,12,13).
What are the key properties of methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is sourced from PubChem (CID 166848927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).