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

C20H28N2O3 — CID 76868527

IUPACtert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
SMILESCc1ccc(C=CC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H28N2O3/c1-15-5-7-16(8-6-15)9-10-18(23)21-17-11-13-22(14-12-17)19(24)25-20(2,3)4/h5-10,17H,11-14H2,1-4H3,(H,21,23)
InChIKeyJJOHRSUUTJDMPC-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.52
Rot. Bonds3

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

tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate (PubChem CID 76868527) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
PubChem CID76868527
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
SMILESCc1ccc(C=CC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H28N2O3/c1-15-5-7-16(8-6-15)9-10-18(23)21-17-11-13-22(14-12-17)19(24)25-20(2,3)4/h5-10,17H,11-14H2,1-4H3,(H,21,23)
InChIKeyJJOHRSUUTJDMPC-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.52
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-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
tert-butyl 4-[3-(furan-2-yl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868546
tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate
CID 52731232
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
N-(1-acetylpiperidin-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 71901761
tert-butyl 4-[(4-methylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
CID 108893156
propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate
CID 71858738
tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108881535
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate (CID 76868527) is tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate is Cc1ccc(C=CC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate?
The InChIKey is JJOHRSUUTJDMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15-5-7-16(8-6-15)9-10-18(23)21-17-11-13-22(14-12-17)19(24)25-20(2,3)4/h5-10,17H,11-14H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.52, 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-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 76868527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).