tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate

C19H29FN2O2 — CID 113239051

IUPACtert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCCc2ccc(F)cc2)C1
InChIInChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)22-12-4-5-16(14-22)13-21-11-10-15-6-8-17(20)9-7-15/h6-9,16,21H,4-5,10-14H2,1-3H3
InChIKeyXSNSJWSYBQJYNO-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.60
Rot. Bonds5

About tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 113239051) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
PubChem CID113239051
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Nametert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCCc2ccc(F)cc2)C1
InChIInChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)22-12-4-5-16(14-22)13-21-11-10-15-6-8-17(20)9-7-15/h6-9,16,21H,4-5,10-14H2,1-3H3
InChIKeyXSNSJWSYBQJYNO-UHFFFAOYSA-N
XLogP3.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)
CID 145434374
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
2-(4-fluorophenyl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 62656306
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
CID 115703001
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246528
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate (CID 113239051) is tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNCCc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is XSNSJWSYBQJYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)22-12-4-5-16(14-22)13-21-11-10-15-6-8-17(20)9-7-15/h6-9,16,21H,4-5,10-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 336.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 113239051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).