tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H20ClNO3 — CID 91579742

IUPACtert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)C(Cl)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H20ClNO3/c1-9(16)11(14)10-5-7-15(8-6-10)12(17)18-13(2,3)4/h5,11H,6-8H2,1-4H3
InChIKeyVANZECVNLYIGRH-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 91579742) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID91579742
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Nametert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)C(Cl)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H20ClNO3/c1-9(16)11(14)10-5-7-15(8-6-10)12(17)18-13(2,3)4/h5,11H,6-8H2,1-4H3
InChIKeyVANZECVNLYIGRH-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1-chloro-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91386295
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
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-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205983
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-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58374576
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 173482084
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 91579742) is tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)C(Cl)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VANZECVNLYIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-9(16)11(14)10-5-7-15(8-6-10)12(17)18-13(2,3)4/h5,11H,6-8H2,1-4H3.
What are the key properties of tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 273.76 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 91579742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).