methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C19H31NO4 — CID 158000510

IUPACmethyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C)C(C)(C)C
InChIInChI=1S/C19H31NO4/c1-8-11(21)9-12(18(2,3)4)16(22)20-10-13-14(19(13,5)6)15(20)17(23)24-7/h12-15H,8-10H2,1-7H3/t12-,13+,14+,15+/m1/s1
InChIKeyLWCMPSLJLUVEHV-QPSCCSFWSA-N
MW337.46 g/mol
LogP2.67
Rot. Bonds5

About methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 158000510) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID158000510
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Namemethyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C)C(C)(C)C
InChIInChI=1S/C19H31NO4/c1-8-11(21)9-12(18(2,3)4)16(22)20-10-13-14(19(13,5)6)15(20)17(23)24-7/h12-15H,8-10H2,1-7H3/t12-,13+,14+,15+/m1/s1
InChIKeyLWCMPSLJLUVEHV-QPSCCSFWSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

(1S,2S,5R)-3-tert-butyl 2-methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 45113829
methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170057171
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58262722
methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262728
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
methyl (2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58263025
methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
CID 58311124
(4R)-4-[(1R,2S)-2-methoxycarbonyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 58311312
methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58519754
(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58519808
3-O-tert-butyl 2-O-methyl (2S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58766716
methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58771757

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 158000510) is methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is CCC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C)C(C)(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is LWCMPSLJLUVEHV-QPSCCSFWSA-N. The full InChI is InChI=1S/C19H31NO4/c1-8-11(21)9-12(18(2,3)4)16(22)20-10-13-14(19(13,5)6)15(20)17(23)24-7/h12-15H,8-10H2,1-7H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 158000510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).