tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate

C19H25FN2O3 — CID 76868532

IUPACtert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN2O3/c1-19(2,3)25-18(24)22-12-10-16(11-13-22)21-17(23)9-6-14-4-7-15(20)8-5-14/h4-9,16H,10-13H2,1-3H3,(H,21,23)
InChIKeyJRCKNXMVGAMCOL-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate

tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate (PubChem CID 76868532) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
PubChem CID76868532
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nametert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN2O3/c1-19(2,3)25-18(24)22-12-10-16(11-13-22)21-17(23)9-6-14-4-7-15(20)8-5-14/h4-9,16H,10-13H2,1-3H3,(H,21,23)
InChIKeyJRCKNXMVGAMCOL-UHFFFAOYSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868527
N-(1-acetylpiperidin-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 71901761
tert-butyl 4-[3-(furan-2-yl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868546
tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 158658010
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate
CID 44577622
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 169209417
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl (3R)-3-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]pyrrolidine-1-carboxylate
CID 96516282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate (CID 76868532) is tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C=Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate?
The InChIKey is JRCKNXMVGAMCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-19(2,3)25-18(24)22-12-10-16(11-13-22)21-17(23)9-6-14-4-7-15(20)8-5-14/h4-9,16H,10-13H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 76868532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).