2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate

C27H28ClFN2O6 — CID 44765523

IUPAC2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)C2CCCCN2C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC
InChIInChI=1S/C27H28ClFN2O6/c1-16-23(25(30-37-16)24-18(28)7-6-8-19(24)29)26(32)31-13-5-4-9-20(31)27(33)36-14-12-17-10-11-21(34-2)22(15-17)35-3/h6-8,10-11,15,20H,4-5,9,12-14H2,1-3H3
InChIKeyHXOSQBAQZPLKJG-UHFFFAOYSA-N
MW530.98 g/mol
LogP5.24
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate

2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate (PubChem CID 44765523) has the molecular formula C27H28ClFN2O6 and a molecular weight of 530.98 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate
PubChem CID44765523
Molecular FormulaC27H28ClFN2O6
Molecular Weight530.98 g/mol
Exact Mass530.16
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)C2CCCCN2C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC
InChIInChI=1S/C27H28ClFN2O6/c1-16-23(25(30-37-16)24-18(28)7-6-8-19(24)29)26(32)31-13-5-4-9-20(31)27(33)36-14-12-17-10-11-21(34-2)22(15-17)35-3/h6-8,10-11,15,20H,4-5,9,12-14H2,1-3H3
InChIKeyHXOSQBAQZPLKJG-UHFFFAOYSA-N
XLogP5.24
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 44765335
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 95269639
2-(3,4-dimethoxyphenyl)ethyl 1-(2-ethoxybenzoyl)piperidine-2-carboxylate
CID 44765789
2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate
CID 44765016
2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate
CID 44764644
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7395445
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529318
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 50809168
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 93070162
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 50746969
N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
CID 53413710
2-(3-methoxyphenyl)ethyl 1-benzoylpiperidine-2-carboxylate
CID 166373036

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate (CID 44765523) is 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate is COc1ccc(CCOC(=O)C2CCCCN2C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate?
The InChIKey is HXOSQBAQZPLKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O6/c1-16-23(25(30-37-16)24-18(28)7-6-8-19(24)29)26(32)31-13-5-4-9-20(31)27(33)36-14-12-17-10-11-21(34-2)22(15-17)35-3/h6-8,10-11,15,20H,4-5,9,12-14H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate?
2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate has a molecular weight of 530.98 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 44765523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).