tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate

C17H26N2O4 — CID 103740758

IUPACtert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
SMILESCOc1ccc(OC)c(CNC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-10-13(11-19)18-9-12-8-14(21-4)6-7-15(12)22-5/h6-8,13,18H,9-11H2,1-5H3
InChIKeyKORVILWZYUBILH-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate (PubChem CID 103740758) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
PubChem CID103740758
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
SMILESCOc1ccc(OC)c(CNC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-10-13(11-19)18-9-12-8-14(21-4)6-7-15(12)22-5/h6-8,13,18H,9-11H2,1-5H3
InChIKeyKORVILWZYUBILH-UHFFFAOYSA-N
XLogP2.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103748537
N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630
N-cyclopropyl-2-[(2,5-dimethoxyphenyl)methylamino]acetamide
CID 43401917
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate (CID 103740758) is tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate is COc1ccc(OC)c(CNC2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is KORVILWZYUBILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-10-13(11-19)18-9-12-8-14(21-4)6-7-15(12)22-5/h6-8,13,18H,9-11H2,1-5H3.
What are the key properties of tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 103740758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).