tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate

C16H24N2O2 — CID 53415255

IUPACtert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNCc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-14(12-18)10-17-9-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
InChIKeyFQIROIAIOANJTE-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate

tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate (PubChem CID 53415255) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
PubChem CID53415255
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNCc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-14(12-18)10-17-9-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
InChIKeyFQIROIAIOANJTE-UHFFFAOYSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68899427
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate (CID 53415255) is tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CNCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate?
The InChIKey is FQIROIAIOANJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-14(12-18)10-17-9-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 53415255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).