6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C10H15NO4 — CID 21016594

IUPAC6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCCOC(=O)C1C2CN(C)C(C(=O)O)C21
InChIInChI=1S/C10H15NO4/c1-3-15-10(14)7-5-4-11(2)8(6(5)7)9(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyQILQJINGFZJJIN-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.19
Rot. Bonds3

About 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 21016594) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID21016594
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCCOC(=O)C1C2CN(C)C(C(=O)O)C21
InChIInChI=1S/C10H15NO4/c1-3-15-10(14)7-5-4-11(2)8(6(5)7)9(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyQILQJINGFZJJIN-UHFFFAOYSA-N
XLogP-0.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469534
ethyl (1R)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate
CID 91001047
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 14339029
(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 100936712
5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 141321163
(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
CID 166941552
diethyl (3R,4S)-1-(2-aminoethyl)pyrrolidine-3,4-dicarboxylate
CID 59451023

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 21016594) is 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CCOC(=O)C1C2CN(C)C(C(=O)O)C21.
What is the InChIKey of 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is QILQJINGFZJJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-15-10(14)7-5-4-11(2)8(6(5)7)9(12)13/h5-8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 21016594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).