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

C17H24FNO2 — CID 12174827

IUPACtert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C1)CC2=CC=C(C=C2)F
InChIInChI=1S/C17H24FNO2/c1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1
InChIKeyVISNTYBUDIDKRV-AWEZNQCLSA-N
MW293.40 g/mol
LogP3.90
Rot. Bonds4

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

tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 12174827) has the molecular formula C17H24FNO2 and a molecular weight of 293.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID12174827
Molecular FormulaC17H24FNO2
Molecular Weight293.40 g/mol
Exact Mass293.18
IUPAC Nametert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C1)CC2=CC=C(C=C2)F
InChIInChI=1S/C17H24FNO2/c1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1
InChIKeyVISNTYBUDIDKRV-AWEZNQCLSA-N
XLogP3.90
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity345

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Piperidine, N-acetyl-4-benzyl-
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(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
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Ethyl 4-(2-phenylethyl)-1-piperazinecarboxylate
CID 783195
US11440922, Example 19
CID 153530156
Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
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CID 27281782
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CID 155518361

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate (CID 12174827) is tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C1)CC2=CC=C(C=C2)F.
What is the InChIKey of tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is VISNTYBUDIDKRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 293.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 12174827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).