tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine

C56H79F3N4O7 — CID 165081758

IUPACtert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC/C(=C\c2ccc(F)cc2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(Cc2ccc(F)cc2)C1.Fc1ccc(CC2CCCNC2)cc1
InChIInChI=1S/C17H24FNO2.C17H22FNO2.C12H16FN.C10H17NO3/c2*1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h6-9,14H,4-5,10-12H2,1-3H3;6-9,11H,4-5,10,12H2,1-3H3;3-6,11,14H,1-2,7-9H2;4-7H2,1-3H3/b;14-11+;;
InChIKeyVFXJIYYDHCQSMF-XJJGQYPVSA-N
MW977.26 g/mol
LogP12.21
Rot. Bonds5

About tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine

tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine (PubChem CID 165081758) has the molecular formula C56H79F3N4O7 and a molecular weight of 977.26 g/mol. Its IUPAC name is tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine.

Molecular Properties

Compound Nametert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine
PubChem CID165081758
Molecular FormulaC56H79F3N4O7
Molecular Weight977.26 g/mol
Exact Mass976.59
IUPAC Nametert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC/C(=C\c2ccc(F)cc2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(Cc2ccc(F)cc2)C1.Fc1ccc(CC2CCCNC2)cc1
InChIInChI=1S/C17H24FNO2.C17H22FNO2.C12H16FN.C10H17NO3/c2*1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h6-9,14H,4-5,10-12H2,1-3H3;6-9,11H,4-5,10,12H2,1-3H3;3-6,11,14H,1-2,7-9H2;4-7H2,1-3H3/b;14-11+;;
InChIKeyVFXJIYYDHCQSMF-XJJGQYPVSA-N
XLogP12.21
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.26
LogP ≤ 512.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride
CID 165027259
tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69198919
CID 169431280
CID 169431280
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
CID 169428308
CID 169428308
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate
CID 24969058
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
(1-aminocyclopropyl)-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59084329

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine?
The IUPAC name of tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine (CID 165081758) is tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine.
What is the SMILES notation for tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine?
The canonical SMILES for tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine is CC(C)(C)OC(=O)N1CCC/C(=C\c2ccc(F)cc2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(Cc2ccc(F)cc2)C1.Fc1ccc(CC2CCCNC2)cc1.
What is the InChIKey of tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine?
The InChIKey is VFXJIYYDHCQSMF-XJJGQYPVSA-N. The full InChI is InChI=1S/C17H24FNO2.C17H22FNO2.C12H16FN.C10H17NO3/c2*1-17(2,3)21-16(20)19-10-4-5-14(12-19)11-13-6-8-15(18)9-7-13;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h6-9,14H,4-5,10-12H2,1-3H3;6-9,11H,4-5,10,12H2,1-3H3;3-6,11,14H,1-2,7-9H2;4-7H2,1-3H3/b;14-11+;;.
What are the key properties of tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine?
tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine has a molecular weight of 977.26 g/mol, XLogP of 12.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine is sourced from PubChem (CID 165081758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).