[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C24H28FNO4 — CID 1158277

IUPAC[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C24H28FNO4/c1-14-20(23(28)30-13-15-7-6-10-29-15)21(16-8-4-5-9-17(16)25)22-18(26-14)11-24(2,3)12-19(22)27/h4-5,8-9,15,21,26H,6-7,10-13H2,1-3H3/t15-,21+/m0/s1
InChIKeyJIAZCSREDLLJMN-YCRPNKLZSA-N
MW413.49 g/mol
LogP4.15
Rot. Bonds4

About [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1158277) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1158277
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C24H28FNO4/c1-14-20(23(28)30-13-15-7-6-10-29-15)21(16-8-4-5-9-17(16)25)22-18(26-14)11-24(2,3)12-19(22)27/h4-5,8-9,15,21,26H,6-7,10-13H2,1-3H3/t15-,21+/m0/s1
InChIKeyJIAZCSREDLLJMN-YCRPNKLZSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-oxolan-2-yl]methyl (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113307
[(2S)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367503
[(2S)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037354
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1084651
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1361169
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2966330
[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037136
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367622
oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3128808
[(2R)-oxolan-2-yl]methyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359664
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367549

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1158277) is [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is JIAZCSREDLLJMN-YCRPNKLZSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-14-20(23(28)30-13-15-7-6-10-29-15)21(16-8-4-5-9-17(16)25)22-18(26-14)11-24(2,3)12-19(22)27/h4-5,8-9,15,21,26H,6-7,10-13H2,1-3H3/t15-,21+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1158277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).