benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate

C23H27FN2O3 — CID 19832136

IUPACbenzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate
SMILESCCC(=O)N(c1ccccc1F)C1CCN(C(=O)OCc2ccccc2)CC1C
InChIInChI=1S/C23H27FN2O3/c1-3-22(27)26(21-12-8-7-11-19(21)24)20-13-14-25(15-17(20)2)23(28)29-16-18-9-5-4-6-10-18/h4-12,17,20H,3,13-16H2,1-2H3
InChIKeyRXKISICVNOXKKV-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.62
Rot. Bonds5

About benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate

benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate (PubChem CID 19832136) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate
PubChem CID19832136
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Namebenzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate
SMILESCCC(=O)N(c1ccccc1F)C1CCN(C(=O)OCc2ccccc2)CC1C
InChIInChI=1S/C23H27FN2O3/c1-3-22(27)26(21-12-8-7-11-19(21)24)20-13-14-25(15-17(20)2)23(28)29-16-18-9-5-4-6-10-18/h4-12,17,20H,3,13-16H2,1-2H3
InChIKeyRXKISICVNOXKKV-UHFFFAOYSA-N
XLogP4.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluorophenyl)-N-[(3S,4R)-3-hydroxy-1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 54355045
N-(2-fluorophenyl)-N-[(3R,4S)-3-hydroxy-1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 67896242
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 14987150
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate (CID 19832136) is benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate is CCC(=O)N(c1ccccc1F)C1CCN(C(=O)OCc2ccccc2)CC1C.
What is the InChIKey of benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate?
The InChIKey is RXKISICVNOXKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-3-22(27)26(21-12-8-7-11-19(21)24)20-13-14-25(15-17(20)2)23(28)29-16-18-9-5-4-6-10-18/h4-12,17,20H,3,13-16H2,1-2H3.
What are the key properties of benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate?
benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-fluoro-N-propanoylanilino)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 19832136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).