benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride

C12H17ClN2O2 — CID 44828813

IUPACbenzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
SMILESCl.NCC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H16N2O2.ClH/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
InChIKeyQJXGEWFFGZQPHW-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.64
Rot. Bonds3

About benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride

benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride (PubChem CID 44828813) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
PubChem CID44828813
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namebenzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
SMILESCl.NCC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H16N2O2.ClH/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
InChIKeyQJXGEWFFGZQPHW-UHFFFAOYSA-N
XLogP1.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride (CID 44828813) is benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride is Cl.NCC1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride?
The InChIKey is QJXGEWFFGZQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H.
What are the key properties of benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride?
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 44828813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).