ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate

C25H28FNO3 — CID 25487416

IUPACethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CC2)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)CC1
InChIInChI=1S/C25H28FNO3/c1-2-30-24(29)25(17-18-9-10-18)11-13-27(14-12-25)23(28)21-7-3-5-19(15-21)20-6-4-8-22(26)16-20/h3-8,15-16,18H,2,9-14,17H2,1H3
InChIKeyTYHBKKZXIQUSMT-UHFFFAOYSA-N
MW409.50 g/mol
LogP5.08
Rot. Bonds6

About ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate

ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate (PubChem CID 25487416) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate
PubChem CID25487416
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Nameethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CC2)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)CC1
InChIInChI=1S/C25H28FNO3/c1-2-30-24(29)25(17-18-9-10-18)11-13-27(14-12-25)23(28)21-7-3-5-19(15-21)20-6-4-8-22(26)16-20/h3-8,15-16,18H,2,9-14,17H2,1H3
InChIKeyTYHBKKZXIQUSMT-UHFFFAOYSA-N
XLogP5.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate (CID 25487416) is ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)CC1.
What is the InChIKey of ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is TYHBKKZXIQUSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-2-30-24(29)25(17-18-9-10-18)11-13-27(14-12-25)23(28)21-7-3-5-19(15-21)20-6-4-8-22(26)16-20/h3-8,15-16,18H,2,9-14,17H2,1H3.
What are the key properties of ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate?
ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 25487416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).