ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate

C16H19NO3 — CID 25197534

IUPACethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc3c(c2)CCC3)=NO1
InChIInChI=1S/C16H19NO3/c1-2-19-16(18)15-9-8-14(17-20-15)13-7-6-11-4-3-5-12(11)10-13/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyAEPCEKHAJBKZQH-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.62
Rot. Bonds3

About ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate

ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate (PubChem CID 25197534) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate
PubChem CID25197534
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc3c(c2)CCC3)=NO1
InChIInChI=1S/C16H19NO3/c1-2-19-16(18)15-9-8-14(17-20-15)13-7-6-11-4-3-5-12(11)10-13/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyAEPCEKHAJBKZQH-UHFFFAOYSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate
CID 25197670
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, ethyl ester
CID 12255519
ethyl 3-(p-tolyl)-5,6-dihydro-4H-oxazine-6-carboxylate
CID 25197668
ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate
CID 134855202
ethyl (4R,5R)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135006430
Ethyl 3-naphthalen-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 163398530
Ethyl 3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 11623384
Methyl 3-[3-(trifluoromethyl)phenyl]4,5-dihydroisoxazole-5-carboxylate
CID 57803314
Ethyl 3-(3-ethyl-5-fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 68386631
Methyl 4-ethyl-3-(3-ethyl-5-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 123178356
2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
CID 123363214

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate?
The IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate (CID 25197534) is ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate is CCOC(=O)C1CCC(c2ccc3c(c2)CCC3)=NO1.
What is the InChIKey of ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate?
The InChIKey is AEPCEKHAJBKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-19-16(18)15-9-8-14(17-20-15)13-7-6-11-4-3-5-12(11)10-13/h6-7,10,15H,2-5,8-9H2,1H3.
What are the key properties of ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate?
ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carboxylate is sourced from PubChem (CID 25197534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).