ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C16H27NO3 — CID 170632435

IUPACethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)CC(C)(C)C)C2(C)C
InChIInChI=1S/C16H27NO3/c1-7-20-14(19)13-12-10(16(12,5)6)9-17(13)11(18)8-15(2,3)4/h10,12-13H,7-9H2,1-6H3/t10-,12-,13-/m0/s1
InChIKeyGPMQMXDWDRHQEA-DRZSPHRISA-N
MW281.40 g/mol
LogP2.47
Rot. Bonds3

About ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 170632435) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID170632435
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nameethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)CC(C)(C)C)C2(C)C
InChIInChI=1S/C16H27NO3/c1-7-20-14(19)13-12-10(16(12,5)6)9-17(13)11(18)8-15(2,3)4/h10,12-13H,7-9H2,1-6H3/t10-,12-,13-/m0/s1
InChIKeyGPMQMXDWDRHQEA-DRZSPHRISA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123706595
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 118703554
(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166891660
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
(1R,2S,5S)-3-(1-amino-2,2-dimethylcyclopropanecarbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899357
2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 168976164
(1R,2S,5S)-3-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194187
(2S)-N-[cyano(isoquinolin-4-yl)methyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522030
methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58605883
ethyl 3,3-dimethylbutanoate;methane
CID 167622566

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 170632435) is ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is CCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)CC(C)(C)C)C2(C)C.
What is the InChIKey of ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GPMQMXDWDRHQEA-DRZSPHRISA-N. The full InChI is InChI=1S/C16H27NO3/c1-7-20-14(19)13-12-10(16(12,5)6)9-17(13)11(18)8-15(2,3)4/h10,12-13H,7-9H2,1-6H3/t10-,12-,13-/m0/s1.
What are the key properties of ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 170632435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).