(1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C12H21NO3 — CID 66636832

IUPAC(1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)[C@]12C[C@H]1C[C@@H](CO)N(C(=O)O)C2
InChIInChI=1S/C12H21NO3/c1-11(2,3)12-5-8(12)4-9(6-14)13(7-12)10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9+,12+/m1/s1
InChIKeyTVIQQBOPQIQBHR-PTRXPTGYSA-N
MW227.30 g/mol
LogP1.78
Rot. Bonds1

About (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

(1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 66636832) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID66636832
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)[C@]12C[C@H]1C[C@@H](CO)N(C(=O)O)C2
InChIInChI=1S/C12H21NO3/c1-11(2,3)12-5-8(12)4-9(6-14)13(7-12)10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9+,12+/m1/s1
InChIKeyTVIQQBOPQIQBHR-PTRXPTGYSA-N
XLogP1.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 66636832) is (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is CC(C)(C)[C@]12C[C@H]1C[C@@H](CO)N(C(=O)O)C2.
What is the InChIKey of (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is TVIQQBOPQIQBHR-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)12-5-8(12)4-9(6-14)13(7-12)10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9+,12+/m1/s1.
What are the key properties of (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-1-tert-butyl-4-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 66636832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).