(1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one

C6H9NO2 — CID 86327604

IUPAC(1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1N[C@H](CO)[C@@H]2C[C@H]12
InChIInChI=1S/C6H9NO2/c8-2-5-3-1-4(3)6(9)7-5/h3-5,8H,1-2H2,(H,7,9)/t3-,4+,5-/m1/s1
InChIKeyBMFGTQFZSUPXNV-MROZADKFSA-N
MW127.14 g/mol
LogP-0.89
Rot. Bonds1

About (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one

(1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 86327604) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID86327604
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1N[C@H](CO)[C@@H]2C[C@H]12
InChIInChI=1S/C6H9NO2/c8-2-5-3-1-4(3)6(9)7-5/h3-5,8H,1-2H2,(H,7,9)/t3-,4+,5-/m1/s1
InChIKeyBMFGTQFZSUPXNV-MROZADKFSA-N
XLogP-0.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 86327604) is (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one is O=C1N[C@H](CO)[C@@H]2C[C@H]12.
What is the InChIKey of (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is BMFGTQFZSUPXNV-MROZADKFSA-N. The full InChI is InChI=1S/C6H9NO2/c8-2-5-3-1-4(3)6(9)7-5/h3-5,8H,1-2H2,(H,7,9)/t3-,4+,5-/m1/s1.
What are the key properties of (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
(1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 127.14 g/mol, XLogP of -0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 86327604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).