tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate

C15H21ClN2O2 — CID 63302872

IUPACtert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccccc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-12(10-18)17-8-11-6-4-5-7-13(11)16/h4-7,12,17H,8-10H2,1-3H3
InChIKeyVGFNUNIVCZRMPV-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate (PubChem CID 63302872) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
PubChem CID63302872
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccccc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-12(10-18)17-8-11-6-4-5-7-13(11)16/h4-7,12,17H,8-10H2,1-3H3
InChIKeyVGFNUNIVCZRMPV-UHFFFAOYSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol
CID 158647925
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-(quinolin-8-ylmethylamino)azetidine-1-carboxylate
CID 103740770
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate (CID 63302872) is tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2ccccc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is VGFNUNIVCZRMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-12(10-18)17-8-11-6-4-5-7-13(11)16/h4-7,12,17H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 296.80 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 63302872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).