(1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C11H19NO3 — CID 66973371

IUPAC(1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H]1C[C@H](CO)N2C(=O)O
InChIInChI=1S/C11H19NO3/c1-10(2,3)11-5-7(11)4-8(6-13)12(11)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,11-/m1/s1
InChIKeyKAMDRHCOJORGRE-SOCHQFKDSA-N
MW213.28 g/mol
LogP1.54
Rot. Bonds1

About (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66973371) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID66973371
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H]1C[C@H](CO)N2C(=O)O
InChIInChI=1S/C11H19NO3/c1-10(2,3)11-5-7(11)4-8(6-13)12(11)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,11-/m1/s1
InChIKeyKAMDRHCOJORGRE-SOCHQFKDSA-N
XLogP1.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66973371) is (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)[C@@]12C[C@H]1C[C@H](CO)N2C(=O)O.
What is the InChIKey of (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is KAMDRHCOJORGRE-SOCHQFKDSA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(2,3)11-5-7(11)4-8(6-13)12(11)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,11-/m1/s1.
What are the key properties of (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66973371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).