benzyl 3-(methylamino)azetidine-1-carboxylate

C12H16N2O2 — CID 91800975

IUPACbenzyl 3-(methylamino)azetidine-1-carboxylate
SMILESCNC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H16N2O2/c1-13-11-7-14(8-11)12(15)16-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3
InChIKeyYKLRQIQMOPHXKS-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.23
Rot. Bonds3

About benzyl 3-(methylamino)azetidine-1-carboxylate

benzyl 3-(methylamino)azetidine-1-carboxylate (PubChem CID 91800975) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is benzyl 3-(methylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(methylamino)azetidine-1-carboxylate
PubChem CID91800975
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namebenzyl 3-(methylamino)azetidine-1-carboxylate
SMILESCNC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H16N2O2/c1-13-11-7-14(8-11)12(15)16-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3
InChIKeyYKLRQIQMOPHXKS-UHFFFAOYSA-N
XLogP1.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155145710
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(methylamino)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-(methylamino)azetidine-1-carboxylate (CID 91800975) is benzyl 3-(methylamino)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(methylamino)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(methylamino)azetidine-1-carboxylate is CNC1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(methylamino)azetidine-1-carboxylate?
The InChIKey is YKLRQIQMOPHXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-13-11-7-14(8-11)12(15)16-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3.
What are the key properties of benzyl 3-(methylamino)azetidine-1-carboxylate?
benzyl 3-(methylamino)azetidine-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(methylamino)azetidine-1-carboxylate is sourced from PubChem (CID 91800975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).