(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H21NO4 — CID 10848612

IUPAC(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-6-7-8(13(7,4)5)9(14)10(15)16/h7-9H,6H2,1-5H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyMFBZMDIQWYXOSP-CIUDSAMLSA-N
MW255.31 g/mol
LogP1.96
Rot. Bonds1

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

(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 10848612) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID10848612
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-6-7-8(13(7,4)5)9(14)10(15)16/h7-9H,6H2,1-5H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyMFBZMDIQWYXOSP-CIUDSAMLSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 10848612) is (1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(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-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is MFBZMDIQWYXOSP-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-6-7-8(13(7,4)5)9(14)10(15)16/h7-9H,6H2,1-5H3,(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.96, 1 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-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 10848612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).