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

C11H17NO2 — CID 11446892

IUPAC(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCCCCN1C(=O)O[C@H]2CCC=C[C@H]21
InChIInChI=1S/C11H17NO2/c1-2-3-8-12-9-6-4-5-7-10(9)14-11(12)13/h4,6,9-10H,2-3,5,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyQJVRKZLUMXXORX-ZJUUUORDSA-N
MW195.26 g/mol
LogP2.33
Rot. Bonds3

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

(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one (PubChem CID 11446892) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
PubChem CID11446892
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCCCCN1C(=O)O[C@H]2CCC=C[C@H]21
InChIInChI=1S/C11H17NO2/c1-2-3-8-12-9-6-4-5-7-10(9)14-11(12)13/h4,6,9-10H,2-3,5,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyQJVRKZLUMXXORX-ZJUUUORDSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.33
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-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11147938
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102134456
1-heptyl-2-hydroxy-2H-pyrrol-5-one
CID 14479801
(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
4-methyl-3-pentyl-1,3-oxazolidin-2-one
CID 11378760
5-cyclopent-2-en-1-yl-1-methyl-5-propyl-1,3-diazinane-2,4,6-trione
CID 24834128
5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 118596999
3-butyl-6-(4-methylphenyl)-1,3-oxazinan-2-one
CID 101260868
1-butyl-5-tert-butylpyrrolidin-2-one
CID 139951377
1-butyl-5-(1-butyl-4-ethyl-5-oxopyrrolidin-2-yl)-3-ethylpyrrolidin-2-one
CID 15563606
1-butyl-6-cyclopropyl-3-phenylpiperazine-2,5-dione
CID 64885551

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one (CID 11446892) is (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one is CCCCN1C(=O)O[C@H]2CCC=C[C@H]21.
What is the InChIKey of (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The InChIKey is QJVRKZLUMXXORX-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-8-12-9-6-4-5-7-10(9)14-11(12)13/h4,6,9-10H,2-3,5,7-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one has a molecular weight of 195.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 11446892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).