tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate

C13H22N2O3 — CID 173482084

IUPACtert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/C(=C\O)NC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O3/c1-10(9-16)14-11-5-7-15(8-6-11)12(17)18-13(2,3)4/h5,9,14,16H,6-8H2,1-4H3/b10-9+
InChIKeyFATGWSZKNBKGNE-MDZDMXLPSA-N
MW254.33 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 173482084) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID173482084
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/C(=C\O)NC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O3/c1-10(9-16)14-11-5-7-15(8-6-11)12(17)18-13(2,3)4/h5,9,14,16H,6-8H2,1-4H3/b10-9+
InChIKeyFATGWSZKNBKGNE-MDZDMXLPSA-N
XLogP2.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91579742
tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205983
2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid
CID 175463711
tert-butyl 4-(1-chloro-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91386295
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58374576
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 173482084) is tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate is C/C(=C\O)NC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FATGWSZKNBKGNE-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(9-16)14-11-5-7-15(8-6-11)12(17)18-13(2,3)4/h5,9,14,16H,6-8H2,1-4H3/b10-9+.
What are the key properties of tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 173482084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).