tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H26N2O2 — CID 167470795

IUPACtert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(/C=C(\C)C1=CCN(C(=O)OC(C)(C)C)CC1)NC
InChIInChI=1S/C16H26N2O2/c1-12(11-13(2)17-6)14-7-9-18(10-8-14)15(19)20-16(3,4)5/h7,11,17H,2,8-10H2,1,3-6H3/b12-11+
InChIKeyWVDMQVOATFJBQJ-VAWYXSNFSA-N
MW278.40 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167470795) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167470795
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(/C=C(\C)C1=CCN(C(=O)OC(C)(C)C)CC1)NC
InChIInChI=1S/C16H26N2O2/c1-12(11-13(2)17-6)14-7-9-18(10-8-14)15(19)20-16(3,4)5/h7,11,17H,2,8-10H2,1,3-6H3/b12-11+
InChIKeyWVDMQVOATFJBQJ-VAWYXSNFSA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate
CID 123416566
tert-butyl N-[6,10-dimethyl-2-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-7-yl]carbamate
CID 123605744
tert-butyl 4-[3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129171728
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CID 143382599
tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate
CID 155657596
tert-butyl 3-amino-5-fluoro-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
CID 169772212
tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10881335
tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134857429
tert-butyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11346130
tert-butyl (2E)-2-(3-methylbut-2-enylidene)piperidine-1-carboxylate
CID 12184793
tert-butyl (2Z)-2-(3-methylbut-2-enylidene)piperidine-1-carboxylate
CID 23251689
tert-butyl 6-[(E)-hex-3-en-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167470795) is tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C(/C=C(\C)C1=CCN(C(=O)OC(C)(C)C)CC1)NC.
What is the InChIKey of tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WVDMQVOATFJBQJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(11-13(2)17-6)14-7-9-18(10-8-14)15(19)20-16(3,4)5/h7,11,17H,2,8-10H2,1,3-6H3/b12-11+.
What are the key properties of tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E)-4-(methylamino)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167470795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).