ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

C17H20N2O3 — CID 166939907

IUPACethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)nn2c1O[C@@H](C)CC2
InChIInChI=1S/C17H20N2O3/c1-3-21-17(20)15-14(11-13-7-5-4-6-8-13)18-19-10-9-12(2)22-16(15)19/h4-8,12H,3,9-11H2,1-2H3/t12-/m0/s1
InChIKeyYFKDQVBDVRGKKS-LBPRGKRZSA-N
MW300.36 g/mol
LogP2.82
Rot. Bonds4

About ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 166939907) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID166939907
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)nn2c1O[C@@H](C)CC2
InChIInChI=1S/C17H20N2O3/c1-3-21-17(20)15-14(11-13-7-5-4-6-8-13)18-19-10-9-12(2)22-16(15)19/h4-8,12H,3,9-11H2,1-2H3/t12-/m0/s1
InChIKeyYFKDQVBDVRGKKS-LBPRGKRZSA-N
XLogP2.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate with MolForge

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Related Compounds

ethyl (5R)-5-methyl-2-thiophen-3-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034083
ethyl (5R)-2-(1,3-dimethylpyrazol-4-yl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034100
ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034057
ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939987
diethyl 6-benzyl-4-phenylpyridine-2,5-dicarboxylate
CID 102202429
ethyl 2-(2-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939061
ethyl 6-benzyl-5-methylpyridine-2-carboxylate
CID 25194907
ethyl 5-(2-phenylmethoxyethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate
CID 150217148
ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate
CID 11169061
ethyl 2-phenylacetate
CID 7590
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
diethyl 3-(2-phenylethyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164028

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 166939907) is ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(Cc2ccccc2)nn2c1O[C@@H](C)CC2.
What is the InChIKey of ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is YFKDQVBDVRGKKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-21-17(20)15-14(11-13-7-5-4-6-8-13)18-19-10-9-12(2)22-16(15)19/h4-8,12H,3,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 166939907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).