(3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one

C7H9NO2 — CID 90021552

IUPAC(3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESCC1=NO[C@@H]2CCC(=O)[C@H]12
InChIInChI=1S/C7H9NO2/c1-4-7-5(9)2-3-6(7)10-8-4/h6-7H,2-3H2,1H3/t6-,7+/m1/s1
InChIKeyNCELNQLWIUQLAI-RQJHMYQMSA-N
MW139.15 g/mol
LogP0.74
Rot. Bonds

About (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one

(3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 90021552) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID90021552
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESCC1=NO[C@@H]2CCC(=O)[C@H]12
InChIInChI=1S/C7H9NO2/c1-4-7-5(9)2-3-6(7)10-8-4/h6-7H,2-3H2,1H3/t6-,7+/m1/s1
InChIKeyNCELNQLWIUQLAI-RQJHMYQMSA-N
XLogP0.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 165351330
(3aR,7aR)-3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 12708119
8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one
CID 13300880
(3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole
CID 92843715
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
2-cyclopropylcyclopentane-1,3-dione
CID 123552566
6-methoxy-2-methyloxan-3-one
CID 13011795
5-cyclopentyl-3-methyl-4,5-dihydro-1,2-oxazole
CID 134260939
cyclopentanone;6-oxabicyclo[3.1.0]hexan-2-one
CID 88508722
4-bromo-5-cyclopropyl-3-methyl-4,5-dihydro-1,2-oxazole
CID 143194189
2-(2-trimethylsilylethynyl)cyclobutan-1-one
CID 101016219
2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione
CID 15499466

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (CID 90021552) is (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is CC1=NO[C@@H]2CCC(=O)[C@H]12.
What is the InChIKey of (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is NCELNQLWIUQLAI-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-7-5(9)2-3-6(7)10-8-4/h6-7H,2-3H2,1H3/t6-,7+/m1/s1.
What are the key properties of (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
(3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one has a molecular weight of 139.15 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 90021552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).