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

C11H19NO3 — CID 66973153

IUPAC(1S,3R,5S)-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-/m0/s1
InChIKeyKAMDRHCOJORGRE-RNSXUZJQSA-N
MW213.28 g/mol
LogP1.54
Rot. Bonds1

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

(1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66973153) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID66973153
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(1S,3R,5S)-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-/m0/s1
InChIKeyKAMDRHCOJORGRE-RNSXUZJQSA-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

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

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Related Compounds

(4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 165179483
tert-butyl (1R,2S,5S)-2-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 10610144
tert-butyl (2S,5S)-2-(hydroxymethyl)-6,6-bis(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 57773838
tert-butyl (2S)-2-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59306551
(3S,6S)-6-Hydroxymethyl-1,1-dimethyl-5-aza-spiro[2.4]heptane-5-carboxylic acid tert-butyl ester
CID 59493904
(1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 66636832
(1R,4S,6R)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 66742722
(1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 66770166
(2S,4R)-2-tert-butyl-4-[2-(2-hydroxyethyl)cyclopropyl]piperidine-1-carboxylic acid
CID 66935268
2-Tert-butyl-4-[2-(2-hydroxyethyl)cyclopropyl]piperidine-1-carboxylic acid
CID 66935270
(2R,4S)-2-tert-butyl-4-[2-(2-hydroxyethyl)cyclopropyl]piperidine-1-carboxylic acid
CID 66935271
(1R,3R,5R)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66973371

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66973153) is (1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,3R,5S)-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 (1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is KAMDRHCOJORGRE-RNSXUZJQSA-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-/m0/s1.
What are the key properties of (1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,3R,5S)-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 (1S,3R,5S)-1-tert-butyl-3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66973153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).