(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C16H24N2O4 — CID 137361864

IUPAC(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCOC(=O)N1CCC2(CC(N3C[C@@H]4C(C(=O)O)[C@H]4C3)C2)C1
InChIInChI=1S/C16H24N2O4/c1-2-22-15(21)17-4-3-16(9-17)5-10(6-16)18-7-11-12(8-18)13(11)14(19)20/h10-13H,2-9H2,1H3,(H,19,20)/t10?,11-,12-,16?/m0/s1
InChIKeyMQQZVSLULSLIEL-SLMGRZLQSA-N
MW308.38 g/mol
LogP1.26
Rot. Bonds3

About (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 137361864) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID137361864
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCOC(=O)N1CCC2(CC(N3C[C@@H]4C(C(=O)O)[C@H]4C3)C2)C1
InChIInChI=1S/C16H24N2O4/c1-2-22-15(21)17-4-3-16(9-17)5-10(6-16)18-7-11-12(8-18)13(11)14(19)20/h10-13H,2-9H2,1H3,(H,19,20)/t10?,11-,12-,16?/m0/s1
InChIKeyMQQZVSLULSLIEL-SLMGRZLQSA-N
XLogP1.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137360355
ethyl 2-[(1R,5S)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137359845
ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137359825
ethyl 2-[6-(2-methylpiperidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 142495828
ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 142495838
ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 139482470
ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628
ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 90089445
ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 146626107
ethyl 2-[4-[methyl-(1-methylcyclobutyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155420170
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 137361864) is (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CCOC(=O)N1CCC2(CC(N3C[C@@H]4C(C(=O)O)[C@H]4C3)C2)C1.
What is the InChIKey of (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is MQQZVSLULSLIEL-SLMGRZLQSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-22-15(21)17-4-3-16(9-17)5-10(6-16)18-7-11-12(8-18)13(11)14(19)20/h10-13H,2-9H2,1H3,(H,19,20)/t10?,11-,12-,16?/m0/s1.
What are the key properties of (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 137361864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).