(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate

C17H19ClN2O3 — CID 55538517

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate
SMILESCC(C)c1noc(COC(=O)C2(c3cccc(Cl)c3)CCC2)n1
InChIInChI=1S/C17H19ClN2O3/c1-11(2)15-19-14(23-20-15)10-22-16(21)17(7-4-8-17)12-5-3-6-13(18)9-12/h3,5-6,9,11H,4,7-8,10H2,1-2H3
InChIKeyDCETZFMQISEWRA-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.01
Rot. Bonds5

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate (PubChem CID 55538517) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate
PubChem CID55538517
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate
SMILESCC(C)c1noc(COC(=O)C2(c3cccc(Cl)c3)CCC2)n1
InChIInChI=1S/C17H19ClN2O3/c1-11(2)15-19-14(23-20-15)10-22-16(21)17(7-4-8-17)12-5-3-6-13(18)9-12/h3,5-6,9,11H,4,7-8,10H2,1-2H3
InChIKeyDCETZFMQISEWRA-UHFFFAOYSA-N
XLogP4.01
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 71895585
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CID 55539803
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
CID 55539427
5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 61379423
(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 51088811
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47020393
(5-methyl-1,2-oxazol-3-yl)methyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 55384481
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981393
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
CID 71885260
1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione
CID 122222520
1-(3-chlorophenyl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide
CID 95049720
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate (CID 55538517) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate is CC(C)c1noc(COC(=O)C2(c3cccc(Cl)c3)CCC2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The InChIKey is DCETZFMQISEWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-11(2)15-19-14(23-20-15)10-22-16(21)17(7-4-8-17)12-5-3-6-13(18)9-12/h3,5-6,9,11H,4,7-8,10H2,1-2H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(3-chlorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 55538517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).