tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H21ClF2N2O3 — CID 68989215

IUPACtert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)CO)cc2Cl)CC1
InChIInChI=1S/C17H21ClF2N2O3/c1-16(2,3)25-15(24)22-6-4-11(5-7-22)14-13(18)8-12(9-21-14)17(19,20)10-23/h4,8-9,23H,5-7,10H2,1-3H3
InChIKeyVGEDVJOHBIXTNT-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68989215) has the molecular formula C17H21ClF2N2O3 and a molecular weight of 374.82 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68989215
Molecular FormulaC17H21ClF2N2O3
Molecular Weight374.82 g/mol
Exact Mass374.12
IUPAC Nametert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)CO)cc2Cl)CC1
InChIInChI=1S/C17H21ClF2N2O3/c1-16(2,3)25-15(24)22-6-4-11(5-7-22)14-13(18)8-12(9-21-14)17(19,20)10-23/h4,8-9,23H,5-7,10H2,1-3H3
InChIKeyVGEDVJOHBIXTNT-UHFFFAOYSA-N
XLogP3.84
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68989215) is tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)CO)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VGEDVJOHBIXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N2O3/c1-16(2,3)25-15(24)22-6-4-11(5-7-22)14-13(18)8-12(9-21-14)17(19,20)10-23/h4,8-9,23H,5-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 374.82 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68989215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).