tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate

C21H31N3O4 — CID 90708061

IUPACtert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)C=Cc1ccc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C21H31N3O4/c1-6-27-19(25)10-8-16-7-9-18(22-15-16)23(5)17-11-13-24(14-12-17)20(26)28-21(2,3)4/h7-10,15,17H,6,11-14H2,1-5H3
InChIKeyYOZITIJDUDKICR-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate (PubChem CID 90708061) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
PubChem CID90708061
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)C=Cc1ccc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C21H31N3O4/c1-6-27-19(25)10-8-16-7-9-18(22-15-16)23(5)17-11-13-24(14-12-17)20(26)28-21(2,3)4/h7-10,15,17H,6,11-14H2,1-5H3
InChIKeyYOZITIJDUDKICR-UHFFFAOYSA-N
XLogP3.49
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[5-(hydroxymethyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 91234537
ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 57293438
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride
CID 86603639
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 91385805
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate (CID 90708061) is tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate is CCOC(=O)C=Cc1ccc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate?
The InChIKey is YOZITIJDUDKICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-6-27-19(25)10-8-16-7-9-18(22-15-16)23(5)17-11-13-24(14-12-17)20(26)28-21(2,3)4/h7-10,15,17H,6,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 90708061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).