(2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C18H14Cl2N2O3 — CID 18158224

IUPAC(2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OCC3CC3(Cl)Cl)c12
InChIInChI=1S/C18H14Cl2N2O3/c1-10-15-13(17(23)24-9-12-8-18(12,19)20)7-14(21-16(15)25-22-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeyXHFWRPDGIJYITO-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.55
Rot. Bonds4

About (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

(2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 18158224) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID18158224
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name(2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OCC3CC3(Cl)Cl)c12
InChIInChI=1S/C18H14Cl2N2O3/c1-10-15-13(17(23)24-9-12-8-18(12,19)20)7-14(21-16(15)25-22-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeyXHFWRPDGIJYITO-UHFFFAOYSA-N
XLogP4.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18158226
2-hydroxyethyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 71943087
propyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46542963
[2-(diethylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681591
[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46685674
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539659
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485322
ethyl 4-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 45493259
ethyl 6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 2346898
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484970
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18207668
N-cyclopentyl-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 30698272

Frequently Asked Questions

What is the IUPAC name of (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 18158224) is (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccccc3)cc(C(=O)OCC3CC3(Cl)Cl)c12.
What is the InChIKey of (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XHFWRPDGIJYITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-10-15-13(17(23)24-9-12-8-18(12,19)20)7-14(21-16(15)25-22-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3.
What are the key properties of (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
(2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 377.23 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 18158224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).