benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate

C13H18N2O2 — CID 131028084

IUPACbenzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
SMILESCC1C(CN)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O2/c1-10-12(7-14)8-15(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3
InChIKeyVTLDGCVQKVXSDD-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.60
Rot. Bonds3

About benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate

benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate (PubChem CID 131028084) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
PubChem CID131028084
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebenzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
SMILESCC1C(CN)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O2/c1-10-12(7-14)8-15(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3
InChIKeyVTLDGCVQKVXSDD-UHFFFAOYSA-N
XLogP1.60
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2R,5S)-5-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 124523421
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
benzyl (2R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 154193684
benzyl (2R,5R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 11521972
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate?
The IUPAC name of benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate (CID 131028084) is benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate is CC1C(CN)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate?
The InChIKey is VTLDGCVQKVXSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-12(7-14)8-15(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3.
What are the key properties of benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate?
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 131028084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).