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

C7H9NO2 — CID 59076795

IUPAC(3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
SMILESCC1=C[C@@H]2OC(=O)N[C@@H]2C1
InChIInChI=1S/C7H9NO2/c1-4-2-5-6(3-4)10-7(9)8-5/h3,5-6H,2H2,1H3,(H,8,9)/t5-,6+/m1/s1
InChIKeyNPTGMSCRTZGJID-RITPCOANSA-N
MW139.15 g/mol
LogP0.81
Rot. Bonds

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

(3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one (PubChem CID 59076795) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
PubChem CID59076795
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
SMILESCC1=C[C@@H]2OC(=O)N[C@@H]2C1
InChIInChI=1S/C7H9NO2/c1-4-2-5-6(3-4)10-7(9)8-5/h3,5-6H,2H2,1H3,(H,8,9)/t5-,6+/m1/s1
InChIKeyNPTGMSCRTZGJID-RITPCOANSA-N
XLogP0.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one
CID 10920588
(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 10129952
(3aS,6aR)-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 11126259
Retronecine N-ethyl carbamate diester
CID 186182
[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate
CID 186973
(4S,5S)-4-methyl-5-[(E)-prop-1-enyl]-1,3-oxazolidin-2-one
CID 10510946
4-methyl-5-[(E)-prop-1-enyl]-1,3-oxazolidin-2-one
CID 13395611
5-Methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 21136469
3,3a,4,6a-Tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 22897867
(4R)-4-[(2R)-2,5-dihydrofuran-2-yl]-1,3-oxazolidin-2-one
CID 46189441
1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylcarbamate
CID 59130271
2-methylpropyl N-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)carbamate
CID 68977615

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one (CID 59076795) is (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one is CC1=C[C@@H]2OC(=O)N[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
The InChIKey is NPTGMSCRTZGJID-RITPCOANSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-2-5-6(3-4)10-7(9)8-5/h3,5-6H,2H2,1H3,(H,8,9)/t5-,6+/m1/s1.
What are the key properties of (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one?
(3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one has a molecular weight of 139.15 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one is sourced from PubChem (CID 59076795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).