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

C9H13NO2 — CID 11816070

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

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

(3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one (PubChem CID 11816070) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
PubChem CID11816070
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCCN1C(=O)O[C@H]2CC=CC[C@H]21
InChIInChI=1S/C9H13NO2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-4,7-8H,2,5-6H2,1H3/t7-,8+/m1/s1
InChIKeyZPOJCJGYIIKBMD-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

(1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11263711
(1R,8aR)-1-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11768774
(1R,8aR)-1,6,7-trimethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 71465827
(4R,5R)-5-methyl-3-pent-4-enyl-4-prop-2-enyl-1,3-oxazolidin-2-one
CID 101807711
(4S,5S)-5-ethyl-3,4-bis(prop-2-enyl)-1,3-oxazolidin-2-one
CID 11435514
(3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 45103412
(1R)-1-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 90662201
1-Methyl-1,5,6,8a-tetrahydro[1,3]oxazolo[3,4-a]pyridin-3-one
CID 357875
1,5,8,8a-Tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 58724366
CID 59100794
CID 59100794
(5S,7aR)-5-butyl-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 68341812
5-(Cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-1,3-oxazolidin-2-one
CID 70191226

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one (CID 11816070) is (3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one is CCN1C(=O)O[C@H]2CC=CC[C@H]21.
What is the InChIKey of (3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The InChIKey is ZPOJCJGYIIKBMD-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-4,7-8H,2,5-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one?
(3aR,7aS)-3-ethyl-3a,4,7,7a-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,4,7,7a-tetrahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 11816070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).