(1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C12H21NO3 — CID 66770166

IUPAC(1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-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/c1-8(2)4-12-5-9(12)3-10(6-14)13(7-12)11(15)16/h8-10,14H,3-7H2,1-2H3,(H,15,16)/t9-,10+,12-/m1/s1
InChIKeyWHCDPHNHJNEZJM-JFGNBEQYSA-N
MW227.30 g/mol
LogP1.78
Rot. Bonds3

About (1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

(1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 66770166) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID66770166
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-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/c1-8(2)4-12-5-9(12)3-10(6-14)13(7-12)11(15)16/h8-10,14H,3-7H2,1-2H3,(H,15,16)/t9-,10+,12-/m1/s1
InChIKeyWHCDPHNHJNEZJM-JFGNBEQYSA-N
XLogP1.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 66770166) is (1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-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)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is WHCDPHNHJNEZJM-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)4-12-5-9(12)3-10(6-14)13(7-12)11(15)16/h8-10,14H,3-7H2,1-2H3,(H,15,16)/t9-,10+,12-/m1/s1.
What are the key properties of (1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-4-(hydroxymethyl)-1-(2-methylpropyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 66770166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).