(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one

C10H17NO3 — CID 13065610

IUPAC(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H]1CCOC2(C)C
InChIInChI=1S/C10H17NO3/c1-6(12)8-7-4-5-14-10(2,3)11(7)9(8)13/h6-8,12H,4-5H2,1-3H3/t6-,7-,8-/m1/s1
InChIKeyYKIORMQJUHPDNW-BWZBUEFSSA-N
MW199.25 g/mol
LogP0.35
Rot. Bonds1

About (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one

(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 13065610) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
PubChem CID13065610
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H]1CCOC2(C)C
InChIInChI=1S/C10H17NO3/c1-6(12)8-7-4-5-14-10(2,3)11(7)9(8)13/h6-8,12H,4-5H2,1-3H3/t6-,7-,8-/m1/s1
InChIKeyYKIORMQJUHPDNW-BWZBUEFSSA-N
XLogP0.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (CID 13065610) is (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one is C[C@@H](O)[C@H]1C(=O)N2[C@@H]1CCOC2(C)C.
What is the InChIKey of (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is YKIORMQJUHPDNW-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6(12)8-7-4-5-14-10(2,3)11(7)9(8)13/h6-8,12H,4-5H2,1-3H3/t6-,7-,8-/m1/s1.
What are the key properties of (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one?
(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 199.25 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 13065610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).