(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C6H9NO2 — CID 59807439

IUPAC(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCN1C[C@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C6H9NO2/c1-7-3-4-2-5(7)6(8)9-4/h4-5H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyXEDUYRDTPZWORZ-UHNVWZDZSA-N
MW127.14 g/mol
LogP-0.38
Rot. Bonds

About (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 59807439) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID59807439
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCN1C[C@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C6H9NO2/c1-7-3-4-2-5(7)6(8)9-4/h4-5H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyXEDUYRDTPZWORZ-UHNVWZDZSA-N
XLogP-0.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 11252852
Tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 15927503
2-Oxa-5-azabicyclo(2.2.1)heptan-3-one hydrochloride
CID 71778990
potassium (2S,4S)-4-methoxy-1-methylpyrrolidine-2-carboxylate
CID 121552899
(3R,6R)-4-Acetyl-3,6-methanomorpholine-2-one
CID 5248388
2-Oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 12769202
Isopropyl 1-isopropylprolinate
CID 574504
(1R,4R)-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 101719915
N,N-dimethyl-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-sulfonamide
CID 71790518
5-Methyl-3-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]oxolan-2-one
CID 72114169
Propan-2-yl 1-propan-2-yl-4-propan-2-yloxypyrrolidine-2-carboxylate
CID 598381
L-Proline, 4-(1-methylethoxy)-1-(1-methylethyl)-, 1-methylethyl ester, trans-
CID 22217428

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 59807439) is (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CN1C[C@H]2C[C@H]1C(=O)O2.
What is the InChIKey of (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is XEDUYRDTPZWORZ-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H9NO2/c1-7-3-4-2-5(7)6(8)9-4/h4-5H,2-3H2,1H3/t4-,5+/m1/s1.
What are the key properties of (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 127.14 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 59807439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).