tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate

C11H18ClNO3 — CID 102125858

IUPACtert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(O)(CCl)CC1
InChIInChI=1S/C11H18ClNO3/c1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13/h4,6,15H,5,7-8H2,1-3H3
InChIKeyXSQPDWOKWNNWCD-UHFFFAOYSA-N
MW247.72 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate

tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate (PubChem CID 102125858) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate
PubChem CID102125858
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Nametert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(O)(CCl)CC1
InChIInChI=1S/C11H18ClNO3/c1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13/h4,6,15H,5,7-8H2,1-3H3
InChIKeyXSQPDWOKWNNWCD-UHFFFAOYSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-4-methyl-2,3-dihydropyridine-1-carboxylate
CID 155190876
tert-butyl 4,4-dimethoxy-2,3-dihydropyridine-1-carboxylate
CID 141477701
tert-butyl 2-oxo-7-azaspiro[3.5]non-5-ene-7-carboxylate
CID 170693343
tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate
CID 175304795
tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate
CID 133188407
CID 58545566
CID 58545566
tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane
CID 142847057
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate
CID 58295806
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 175687574

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate (CID 102125858) is tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(O)(CCl)CC1.
What is the InChIKey of tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate?
The InChIKey is XSQPDWOKWNNWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13/h4,6,15H,5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate?
tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate has a molecular weight of 247.72 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 102125858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).