(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C15H25NO4 — CID 166891660

IUPAC(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCCCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C15H25NO4/c1-6-7-14(2,3)20-13(19)16-8-9-10(15(9,4)5)11(16)12(17)18/h9-11H,6-8H2,1-5H3,(H,17,18)/t9-,10-,11-/m0/s1
InChIKeyUOFVEVVTCDWAFY-DCAQKATOSA-N
MW283.37 g/mol
LogP2.74
Rot. Bonds4

About (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 166891660) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID166891660
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCCCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C15H25NO4/c1-6-7-14(2,3)20-13(19)16-8-9-10(15(9,4)5)11(16)12(17)18/h9-11H,6-8H2,1-5H3,(H,17,18)/t9-,10-,11-/m0/s1
InChIKeyUOFVEVVTCDWAFY-DCAQKATOSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 158352188
(1R,2S,5S)-3-(1-amino-2,2-dimethylcyclopropanecarbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899357
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
(1R,2S,5S)-3-[(2S)-2-(3-hydroxypropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193738
(1R,2S,5S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164629
(1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193290
(1R,2S,5S)-3-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194206
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778
ethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170632435

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 166891660) is (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CCCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is UOFVEVVTCDWAFY-DCAQKATOSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-7-14(2,3)20-13(19)16-8-9-10(15(9,4)5)11(16)12(17)18/h9-11H,6-8H2,1-5H3,(H,17,18)/t9-,10-,11-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 166891660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).