[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C23H27NO4 — CID 6960297

IUPAC[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C)c2)C2C(=O)CCCC2=N1
InChIInChI=1S/C23H27NO4/c1-14-6-3-7-16(12-14)21-20(23(26)28-13-17-8-5-11-27-17)15(2)24-18-9-4-10-19(25)22(18)21/h3,6-7,12,17,21-22H,4-5,8-11,13H2,1-2H3/t17-,21+,22?/m1/s1
InChIKeyCMQRCIAYFKNJRM-HWWMDGIVSA-N
MW381.47 g/mol
LogP3.90
Rot. Bonds4

About [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 6960297) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID6960297
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C)c2)C2C(=O)CCCC2=N1
InChIInChI=1S/C23H27NO4/c1-14-6-3-7-16(12-14)21-20(23(26)28-13-17-8-5-11-27-17)15(2)24-18-9-4-10-19(25)22(18)21/h3,6-7,12,17,21-22H,4-5,8-11,13H2,1-2H3/t17-,21+,22?/m1/s1
InChIKeyCMQRCIAYFKNJRM-HWWMDGIVSA-N
XLogP3.90
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090090
[(2R)-oxolan-2-yl]methyl (4S,4aR)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6960232
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
[(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6982031
4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 91195745
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7309549
oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5099714
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6981903
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4258915
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110555
oxolan-2-ylmethyl 3-(3-methylphenyl)propanoate
CID 78833188
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7563230

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 6960297) is [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C)c2)C2C(=O)CCCC2=N1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is CMQRCIAYFKNJRM-HWWMDGIVSA-N. The full InChI is InChI=1S/C23H27NO4/c1-14-6-3-7-16(12-14)21-20(23(26)28-13-17-8-5-11-27-17)15(2)24-18-9-4-10-19(25)22(18)21/h3,6-7,12,17,21-22H,4-5,8-11,13H2,1-2H3/t17-,21+,22?/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 6960297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).