tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate

C15H19Cl2NO3 — CID 139271449

IUPACtert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2NO3/c1-15(2,3)21-14(19)18-7-10(8-18)9-20-11-4-5-12(16)13(17)6-11/h4-6,10H,7-9H2,1-3H3
InChIKeySNAYFXBKSAMIHF-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate

tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate (PubChem CID 139271449) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
PubChem CID139271449
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Nametert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2NO3/c1-15(2,3)21-14(19)18-7-10(8-18)9-20-11-4-5-12(16)13(17)6-11/h4-6,10H,7-9H2,1-3H3
InChIKeySNAYFXBKSAMIHF-UHFFFAOYSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 166449836
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate (CID 139271449) is tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate?
The InChIKey is SNAYFXBKSAMIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-15(2,3)21-14(19)18-7-10(8-18)9-20-11-4-5-12(16)13(17)6-11/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate has a molecular weight of 332.23 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 139271449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).