ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate

C16H17NO4 — CID 1234141

IUPACethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)[C@H]2OCC[C@@H]12
InChIInChI=1S/C16H17NO4/c1-2-20-16(19)12-11-8-9-21-14(11)15(18)17-13(12)10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,17,18)/t11-,14-/m0/s1
InChIKeyYHUCGBYHKQOEKZ-FZMZJTMJSA-N
MW287.31 g/mol
LogP1.50
Rot. Bonds3

About ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate

ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate (PubChem CID 1234141) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
PubChem CID1234141
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Nameethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)[C@H]2OCC[C@@H]12
InChIInChI=1S/C16H17NO4/c1-2-20-16(19)12-11-8-9-21-14(11)15(18)17-13(12)10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,17,18)/t11-,14-/m0/s1
InChIKeyYHUCGBYHKQOEKZ-FZMZJTMJSA-N
XLogP1.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-oxo-3-phenyl-2,4a,5,9b-tetrahydroindeno[1,2-c]pyridine-4-carboxylate
CID 4251598
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219
ethyl 2-oxo-6-phenyl-4-(4-propylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23988201
ethyl (4S)-4-methyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 829422
ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596382
ethyl 2-oxo-6-phenyl-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843255
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate (CID 1234141) is ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)[C@H]2OCC[C@@H]12.
What is the InChIKey of ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate?
The InChIKey is YHUCGBYHKQOEKZ-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-20-16(19)12-11-8-9-21-14(11)15(18)17-13(12)10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,17,18)/t11-,14-/m0/s1.
What are the key properties of ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate?
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 1234141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).