1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate

C18H26N2O5 — CID 154703081

IUPAC1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(N(C)c2ccc(OC)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N2O5/c1-17(2,3)25-16(22)20-11-18(12-20,15(21)24-6)19(4)13-7-9-14(23-5)10-8-13/h7-10H,11-12H2,1-6H3
InChIKeyWZGSPCBXEKFDOH-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.29
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate (PubChem CID 154703081) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate
PubChem CID154703081
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(N(C)c2ccc(OC)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N2O5/c1-17(2,3)25-16(22)20-11-18(12-20,15(21)24-6)19(4)13-7-9-14(23-5)10-8-13/h7-10H,11-12H2,1-6H3
InChIKeyWZGSPCBXEKFDOH-UHFFFAOYSA-N
XLogP2.29
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate
CID 146435031
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
1,4-bis[2-(4-methoxyphenyl)propan-2-yl]benzene;bis(tert-butyl morpholine-4-carboxylate)
CID 170603344
tert-butyl (2R)-7-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451881
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate
CID 145099255
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate
CID 86607892

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate (CID 154703081) is 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate is COC(=O)C1(N(C)c2ccc(OC)cc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate?
The InChIKey is WZGSPCBXEKFDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-17(2,3)25-16(22)20-11-18(12-20,15(21)24-6)19(4)13-7-9-14(23-5)10-8-13/h7-10H,11-12H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate is sourced from PubChem (CID 154703081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).