tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate

C15H21N3O3 — CID 103598780

IUPACtert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C=Cc1ccccn1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-11-10-17-13(19)8-7-12-6-4-5-9-16-12/h4-9H,10-11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeySRNIODSROSVRNX-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.74
Rot. Bonds5

About tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate

tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate (PubChem CID 103598780) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate
PubChem CID103598780
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C=Cc1ccccn1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-11-10-17-13(19)8-7-12-6-4-5-9-16-12/h4-9H,10-11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeySRNIODSROSVRNX-UHFFFAOYSA-N
XLogP1.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-pyridin-2-ylprop-2-enamide
CID 75463833
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
(E)-N-(2-hydroxy-2-propylpentyl)-3-pyridin-2-ylprop-2-enamide
CID 111444784
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide
CID 22379022
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812
tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate
CID 154760878
tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921699
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110971226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate (CID 103598780) is tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)C=Cc1ccccn1.
What is the InChIKey of tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate?
The InChIKey is SRNIODSROSVRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-11-10-17-13(19)8-7-12-6-4-5-9-16-12/h4-9H,10-11H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate?
tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate is sourced from PubChem (CID 103598780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).