ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate

C21H30FNO4 — CID 170355565

IUPACethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC(=O)OC)CCN(Cc2ccc(C(C)C)cc2F)CC1
InChIInChI=1S/C21H30FNO4/c1-5-27-20(25)21(13-19(24)26-4)8-10-23(11-9-21)14-17-7-6-16(15(2)3)12-18(17)22/h6-7,12,15H,5,8-11,13-14H2,1-4H3
InChIKeyFTKARZKXHIZKHT-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.66
Rot. Bonds7

About ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate

ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate (PubChem CID 170355565) has the molecular formula C21H30FNO4 and a molecular weight of 379.47 g/mol. Its IUPAC name is ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
PubChem CID170355565
Molecular FormulaC21H30FNO4
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC Nameethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC(=O)OC)CCN(Cc2ccc(C(C)C)cc2F)CC1
InChIInChI=1S/C21H30FNO4/c1-5-27-20(25)21(13-19(24)26-4)8-10-23(11-9-21)14-17-7-6-16(15(2)3)12-18(17)22/h6-7,12,15H,5,8-11,13-14H2,1-4H3
InChIKeyFTKARZKXHIZKHT-UHFFFAOYSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate (CID 170355565) is ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate is CCOC(=O)C1(CC(=O)OC)CCN(Cc2ccc(C(C)C)cc2F)CC1.
What is the InChIKey of ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate?
The InChIKey is FTKARZKXHIZKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO4/c1-5-27-20(25)21(13-19(24)26-4)8-10-23(11-9-21)14-17-7-6-16(15(2)3)12-18(17)22/h6-7,12,15H,5,8-11,13-14H2,1-4H3.
What are the key properties of ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate?
ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate has a molecular weight of 379.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluoro-4-propan-2-ylphenyl)methyl]-4-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate is sourced from PubChem (CID 170355565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).