tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate

C18H27FN2O2 — CID 53256854

IUPACtert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate
SMILESCc1cc(F)ccc1CNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27FN2O2/c1-13-11-15(19)6-5-14(13)12-20-16-7-9-21(10-8-16)17(22)23-18(2,3)4/h5-6,11,16,20H,7-10,12H2,1-4H3
InChIKeyPPVUOYDBSDYBAV-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate (PubChem CID 53256854) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate
PubChem CID53256854
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate
SMILESCc1cc(F)ccc1CNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27FN2O2/c1-13-11-15(19)6-5-14(13)12-20-16-7-9-21(10-8-16)17(22)23-18(2,3)4/h5-6,11,16,20H,7-10,12H2,1-4H3
InChIKeyPPVUOYDBSDYBAV-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate (CID 53256854) is tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate is Cc1cc(F)ccc1CNC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is PPVUOYDBSDYBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-13-11-15(19)6-5-14(13)12-20-16-7-9-21(10-8-16)17(22)23-18(2,3)4/h5-6,11,16,20H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluoro-2-methylphenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 53256854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).