(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one

C9H13NO2 — CID 11147938

IUPAC(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCCN1C(=O)O[C@H]2CCC=C[C@H]21
InChIInChI=1S/C9H13NO2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m1/s1
InChIKeyLRBZQMRUTYXWIW-SFYZADRCSA-N
MW167.21 g/mol
LogP1.55
Rot. Bonds1

About (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one

(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one (PubChem CID 11147938) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
PubChem CID11147938
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCCN1C(=O)O[C@H]2CCC=C[C@H]21
InChIInChI=1S/C9H13NO2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m1/s1
InChIKeyLRBZQMRUTYXWIW-SFYZADRCSA-N
XLogP1.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11446892
(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11098356
(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
CID 101064112
(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 176752736
1,2-diethyl-2,3,3a,4,5,7a-hexahydroindole
CID 88719545
3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 89315721
3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 154059476
3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde
CID 130035765
3-ethyl-5-piperidin-4-yl-1,3-oxazolidin-2-one
CID 115064909
2-[(3aR,7aS)-2-oxo-3a,4,5,7a-tetrahydro-3H-indol-1-yl]acetamide
CID 22839052
ethane;7-oxabicyclo[4.1.0]hept-2-ene
CID 90871260
(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160107

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one (CID 11147938) is (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one is CCN1C(=O)O[C@H]2CCC=C[C@H]21.
What is the InChIKey of (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The InChIKey is LRBZQMRUTYXWIW-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 11147938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).