tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate

C18H27FN2O2 — CID 112544389

IUPACtert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H27FN2O2/c1-13-9-16(20-17(22)23-18(2,3)4)12-21(10-13)11-14-5-7-15(19)8-6-14/h5-8,13,16H,9-12H2,1-4H3,(H,20,22)
InChIKeyDBBSIKITAFPBEU-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 112544389) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID112544389
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H27FN2O2/c1-13-9-16(20-17(22)23-18(2,3)4)12-21(10-13)11-14-5-7-15(19)8-6-14/h5-8,13,16H,9-12H2,1-4H3,(H,20,22)
InChIKeyDBBSIKITAFPBEU-UHFFFAOYSA-N
XLogP3.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
CID 112544390
ethyl N-[5-methyl-1-[(4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 112543749
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
1-[(4-fluorophenyl)methyl]-5-methyl-N-propylpiperidin-3-amine
CID 83990912
ethyl N-[1-[(3-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
CID 112543752
methyl 3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 112544763
N-(cyclobutylmethyl)-1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-amine
CID 83997039
methyl N-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
CID 112543111
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate (CID 112544389) is tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CN(Cc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is DBBSIKITAFPBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-13-9-16(20-17(22)23-18(2,3)4)12-21(10-13)11-14-5-7-15(19)8-6-14/h5-8,13,16H,9-12H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 322.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 112544389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).