tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H21ClFNO3 — CID 46856193

IUPACtert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(Cl)c2)=C(CO)C1
InChIInChI=1S/C17H21ClFNO3/c1-17(2,3)23-16(22)20-7-6-13(12(9-20)10-21)11-4-5-15(19)14(18)8-11/h4-5,8,21H,6-7,9-10H2,1-3H3
InChIKeyIPIDBYSPVOTSCQ-UHFFFAOYSA-N
MW341.81 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 46856193) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID46856193
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Nametert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(Cl)c2)=C(CO)C1
InChIInChI=1S/C17H21ClFNO3/c1-17(2,3)23-16(22)20-7-6-13(12(9-20)10-21)11-4-5-15(19)14(18)8-11/h4-5,8,21H,6-7,9-10H2,1-3H3
InChIKeyIPIDBYSPVOTSCQ-UHFFFAOYSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 46856193) is tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(Cl)c2)=C(CO)C1.
What is the InChIKey of tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IPIDBYSPVOTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c1-17(2,3)23-16(22)20-7-6-13(12(9-20)10-21)11-4-5-15(19)14(18)8-11/h4-5,8,21H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 341.81 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 46856193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).