(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one

C7H9NO2 — CID 10920588

IUPAC(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one
SMILESO=C1N[C@H]2CCC=C[C@H]2O1
InChIInChI=1S/C7H9NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h2,4-6H,1,3H2,(H,8,9)/t5-,6+/m0/s1
InChIKeyWCYLSOGPXJBCCL-NTSWFWBYSA-N
MW139.15 g/mol
LogP0.81
Rot. Bonds

About (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one

(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one (PubChem CID 10920588) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one
PubChem CID10920588
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one
SMILESO=C1N[C@H]2CCC=C[C@H]2O1
InChIInChI=1S/C7H9NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h2,4-6H,1,3H2,(H,8,9)/t5-,6+/m0/s1
InChIKeyWCYLSOGPXJBCCL-NTSWFWBYSA-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

(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 10129952
3a,7a-dihydro-3H-1,3-benzoxazol-2-one
CID 23016507
(3aS,6aR)-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 11126259
tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate
CID 16059005
(4S)-5-[(E)-3-fluoroprop-1-enyl]-4-methyl-1,3-oxazolidin-2-one
CID 144373676
(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
(3aS,7aS)-3a,6,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
CID 102030290
2,3,3a,4,5,7a-Hexahydro-1,3-benzoxazole
CID 19962200
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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one (CID 10920588) is (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one is O=C1N[C@H]2CCC=C[C@H]2O1.
What is the InChIKey of (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The InChIKey is WCYLSOGPXJBCCL-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h2,4-6H,1,3H2,(H,8,9)/t5-,6+/m0/s1.
What are the key properties of (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-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 (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 10920588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).