[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate

C14H13NO3 — CID 102221770

IUPAC[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C14H13NO3/c1-8(2)13(16)18-14-15-12-10-6-4-3-5-9(10)7-11(12)17-14/h3-6,11-12H,1,7H2,2H3/t11-,12+/m1/s1
InChIKeyXFLJMYQONFNNQE-NEPJUHHUSA-N
MW243.26 g/mol
LogP2.16
Rot. Bonds1

About [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate

[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate (PubChem CID 102221770) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate
PubChem CID102221770
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C14H13NO3/c1-8(2)13(16)18-14-15-12-10-6-4-3-5-9(10)7-11(12)17-14/h3-6,11-12H,1,7H2,2H3/t11-,12+/m1/s1
InChIKeyXFLJMYQONFNNQE-NEPJUHHUSA-N
XLogP2.16
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aS,8bR)-2-bromo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 24767136
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 10949221
2-[1-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]cyclopropyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 134939542
2-(trichloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 164678493
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
CID 114473574
(3aS,8bR)-2-[1-[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]cyclobutyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 146013168
3-methoxy-2,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazine
CID 72970323
2,2-bis[(3aS,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
CID 155905817
2-[1-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]cyclohexyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 162344850
2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
CID 15782541
(3aS,8bR)-2-[1,2-bis[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 53235750
N-[2-[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-chloroacetamide
CID 134844812

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate (CID 102221770) is [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=N[C@H]2c3ccccc3C[C@H]2O1.
What is the InChIKey of [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate?
The InChIKey is XFLJMYQONFNNQE-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H13NO3/c1-8(2)13(16)18-14-15-12-10-6-4-3-5-9(10)7-11(12)17-14/h3-6,11-12H,1,7H2,2H3/t11-,12+/m1/s1.
What are the key properties of [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate?
[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate has a molecular weight of 243.26 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 102221770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).