ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate

C23H27F2NO5 — CID 45169279

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1
InChIInChI=1S/C23H27F2NO5/c1-4-30-21(29)23(12-15-6-7-16(24)10-18(15)25)8-5-9-26(14-23)20(28)19-11-17(27)13-22(2,3)31-19/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyMKLVIBNMLUOEPW-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.33
Rot. Bonds5

About ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate (PubChem CID 45169279) has the molecular formula C23H27F2NO5 and a molecular weight of 435.47 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate
PubChem CID45169279
Molecular FormulaC23H27F2NO5
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1
InChIInChI=1S/C23H27F2NO5/c1-4-30-21(29)23(12-15-6-7-16(24)10-18(15)25)8-5-9-26(14-23)20(28)19-11-17(27)13-22(2,3)31-19/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyMKLVIBNMLUOEPW-UHFFFAOYSA-N
XLogP3.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate (CID 45169279) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is MKLVIBNMLUOEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO5/c1-4-30-21(29)23(12-15-6-7-16(24)10-18(15)25)8-5-9-26(14-23)20(28)19-11-17(27)13-22(2,3)31-19/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 45169279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).