tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate

C18H25NO4 — CID 162625061

IUPACtert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
SMILESCOC(=O)C(C)c1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H25NO4/c1-12(16(20)22-5)13-6-8-14(9-7-13)15-10-19(11-15)17(21)23-18(2,3)4/h6-9,12,15H,10-11H2,1-5H3
InChIKeyLQAAQTHQAMERSF-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate

tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate (PubChem CID 162625061) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
PubChem CID162625061
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
SMILESCOC(=O)C(C)c1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H25NO4/c1-12(16(20)22-5)13-6-8-14(9-7-13)15-10-19(11-15)17(21)23-18(2,3)4/h6-9,12,15H,10-11H2,1-5H3
InChIKeyLQAAQTHQAMERSF-UHFFFAOYSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
tert-butyl 4-[3-[3-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 139730440
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
CID 162745692
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate (CID 162625061) is tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate is COC(=O)C(C)c1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate?
The InChIKey is LQAAQTHQAMERSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(16(20)22-5)13-6-8-14(9-7-13)15-10-19(11-15)17(21)23-18(2,3)4/h6-9,12,15H,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 162625061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).