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

C11H17NO4 — CID 11138865

IUPAC(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@@H]21
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8-/m0/s1
InChIKeyVXIIZQXOIDYWBS-FXQIFTODSA-N
MW227.26 g/mol
LogP1.47
Rot. Bonds1

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

(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 11138865) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID11138865
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@@H]21
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8-/m0/s1
InChIKeyVXIIZQXOIDYWBS-FXQIFTODSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 11138865) is (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is VXIIZQXOIDYWBS-FXQIFTODSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8-/m0/s1.
What are the key properties of (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 11138865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).