tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate

C20H31FN2O2 — CID 59201457

IUPACtert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(CCCN)c2cccc(F)c2)C1
InChIInChI=1S/C20H31FN2O2/c1-20(2,3)25-19(24)23-12-6-8-16(14-23)18(10-5-11-22)15-7-4-9-17(21)13-15/h4,7,9,13,16,18H,5-6,8,10-12,14,22H2,1-3H3/t16-,18?/m1/s1
InChIKeyLYDPRCYJWAZUPT-PYUWXLGESA-N
MW350.48 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate (PubChem CID 59201457) has the molecular formula C20H31FN2O2 and a molecular weight of 350.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate
PubChem CID59201457
Molecular FormulaC20H31FN2O2
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Nametert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(CCCN)c2cccc(F)c2)C1
InChIInChI=1S/C20H31FN2O2/c1-20(2,3)25-19(24)23-12-6-8-16(14-23)18(10-5-11-22)15-7-4-9-17(21)13-15/h4,7,9,13,16,18H,5-6,8,10-12,14,22H2,1-3H3/t16-,18?/m1/s1
InChIKeyLYDPRCYJWAZUPT-PYUWXLGESA-N
XLogP4.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate (CID 59201457) is tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(CCCN)c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate?
The InChIKey is LYDPRCYJWAZUPT-PYUWXLGESA-N. The full InChI is InChI=1S/C20H31FN2O2/c1-20(2,3)25-19(24)23-12-6-8-16(14-23)18(10-5-11-22)15-7-4-9-17(21)13-15/h4,7,9,13,16,18H,5-6,8,10-12,14,22H2,1-3H3/t16-,18?/m1/s1.
What are the key properties of tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59201457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).