(4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one

C8H13NO3 — CID 149113024

IUPAC(4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCO[C@H]1OC(=O)C2CC21N
InChIInChI=1S/C8H13NO3/c1-2-3-11-7-8(9)4-5(8)6(10)12-7/h5,7H,2-4,9H2,1H3/t5?,7-,8?/m0/s1
InChIKeyQXSUZBJZAITMGK-CEFOYWQBSA-N
MW171.20 g/mol
LogP0.01
Rot. Bonds3

About (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one

(4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 149113024) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID149113024
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCO[C@H]1OC(=O)C2CC21N
InChIInChI=1S/C8H13NO3/c1-2-3-11-7-8(9)4-5(8)6(10)12-7/h5,7H,2-4,9H2,1H3/t5?,7-,8?/m0/s1
InChIKeyQXSUZBJZAITMGK-CEFOYWQBSA-N
XLogP0.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one (CID 149113024) is (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one is CCCO[C@H]1OC(=O)C2CC21N.
What is the InChIKey of (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is QXSUZBJZAITMGK-CEFOYWQBSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-11-7-8(9)4-5(8)6(10)12-7/h5,7H,2-4,9H2,1H3/t5?,7-,8?/m0/s1.
What are the key properties of (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one?
(4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 171.20 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-propoxy-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 149113024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).