methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate

C17H25FN2O2 — CID 86779454

IUPACmethyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(C)CCc2ccccc2F)CC1
InChIInChI=1S/C17H25FN2O2/c1-13(7-8-14-5-3-4-6-16(14)18)19-15-9-11-20(12-10-15)17(21)22-2/h3-6,13,15,19H,7-12H2,1-2H3
InChIKeyAXXBSOADFLPWTG-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.97
Rot. Bonds5

About methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate

methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate (PubChem CID 86779454) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate
PubChem CID86779454
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Namemethyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(C)CCc2ccccc2F)CC1
InChIInChI=1S/C17H25FN2O2/c1-13(7-8-14-5-3-4-6-16(14)18)19-15-9-11-20(12-10-15)17(21)22-2/h3-6,13,15,19H,7-12H2,1-2H3
InChIKeyAXXBSOADFLPWTG-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate (CID 86779454) is methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(C)CCc2ccccc2F)CC1.
What is the InChIKey of methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is AXXBSOADFLPWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-13(7-8-14-5-3-4-6-16(14)18)19-15-9-11-20(12-10-15)17(21)22-2/h3-6,13,15,19H,7-12H2,1-2H3.
What are the key properties of methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate?
methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86779454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).