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

C7H11NO3 — CID 89183956

IUPAC(1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@]2(CO)C[C@H]2N1
InChIInChI=1S/C7H11NO3/c9-3-7-1-4(6(10)11)8-5(7)2-7/h4-5,8-9H,1-3H2,(H,10,11)/t4-,5+,7-/m0/s1
InChIKeyKINQASZWNFGYEX-BFHQHQDPSA-N
MW157.17 g/mol
LogP-0.82
Rot. Bonds2

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

(1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 89183956) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID89183956
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@]2(CO)C[C@H]2N1
InChIInChI=1S/C7H11NO3/c9-3-7-1-4(6(10)11)8-5(7)2-7/h4-5,8-9H,1-3H2,(H,10,11)/t4-,5+,7-/m0/s1
InChIKeyKINQASZWNFGYEX-BFHQHQDPSA-N
XLogP-0.82
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 89183956) is (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)[C@@H]1C[C@@]2(CO)C[C@H]2N1.
What is the InChIKey of (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is KINQASZWNFGYEX-BFHQHQDPSA-N. The full InChI is InChI=1S/C7H11NO3/c9-3-7-1-4(6(10)11)8-5(7)2-7/h4-5,8-9H,1-3H2,(H,10,11)/t4-,5+,7-/m0/s1.
What are the key properties of (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 157.17 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 89183956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).