[(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate

C16H25NO4 — CID 163551550

IUPAC[(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)C1C2[C@H](CN1C(C)=O)[C@]2(C)COC(=O)C(C)(C)C
InChIInChI=1S/C16H25NO4/c1-9(18)13-12-11(7-17(13)10(2)19)16(12,6)8-21-14(20)15(3,4)5/h11-13H,7-8H2,1-6H3/t11-,12?,13?,16-/m0/s1
InChIKeyFJMBFIJOROCBHX-ITDKRANNSA-N
MW295.38 g/mol
LogP1.65
Rot. Bonds3

About [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate

[(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 163551550) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID163551550
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name[(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)C1C2[C@H](CN1C(C)=O)[C@]2(C)COC(=O)C(C)(C)C
InChIInChI=1S/C16H25NO4/c1-9(18)13-12-11(7-17(13)10(2)19)16(12,6)8-21-14(20)15(3,4)5/h11-13H,7-8H2,1-6H3/t11-,12?,13?,16-/m0/s1
InChIKeyFJMBFIJOROCBHX-ITDKRANNSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311080
methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311114
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
ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311352
[(1R,2S,5S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate
CID 117754822
1-[(1R,2S,5S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 117755011
1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 153141442
8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate
CID 166523941
trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
CID 157229161
methyl (1R,2S,5S)-3-[(2S)-2-tert-butyl-4-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 158000510
CID 172774873
CID 172774873

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate (CID 163551550) is [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate is CC(=O)C1C2[C@H](CN1C(C)=O)[C@]2(C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FJMBFIJOROCBHX-ITDKRANNSA-N. The full InChI is InChI=1S/C16H25NO4/c1-9(18)13-12-11(7-17(13)10(2)19)16(12,6)8-21-14(20)15(3,4)5/h11-13H,7-8H2,1-6H3/t11-,12?,13?,16-/m0/s1.
What are the key properties of [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 295.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 163551550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).