ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate

C24H26FNO5 — CID 45167998

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C24H26FNO5/c1-3-31-23(29)24(15-19-8-4-5-11-20(19)25)12-7-13-26(16-24)21(27)17-9-6-10-18(14-17)22(28)30-2/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3
InChIKeyLKPNAFCVVVVTFY-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.64
Rot. Bonds6

About ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate

ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate (PubChem CID 45167998) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate
PubChem CID45167998
Molecular FormulaC24H26FNO5
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C24H26FNO5/c1-3-31-23(29)24(15-19-8-4-5-11-20(19)25)12-7-13-26(16-24)21(27)17-9-6-10-18(14-17)22(28)30-2/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3
InChIKeyLKPNAFCVVVVTFY-UHFFFAOYSA-N
XLogP3.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate (CID 45167998) is ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cccc(C(=O)OC)c2)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate?
The InChIKey is LKPNAFCVVVVTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5/c1-3-31-23(29)24(15-19-8-4-5-11-20(19)25)12-7-13-26(16-24)21(27)17-9-6-10-18(14-17)22(28)30-2/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate has a molecular weight of 427.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxycarbonylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 45167998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).