benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate

C12H16N2O2 — CID 170915415

IUPACbenzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
SMILESC[C@@H]1[C@@H](N)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2/c1-9-11(13)7-14(9)12(15)16-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/t9-,11+/m1/s1
InChIKeyRWBYPDNMIKUZTG-KOLCDFICSA-N
MW220.27 g/mol
LogP1.35
Rot. Bonds2

About benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate

benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate (PubChem CID 170915415) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
PubChem CID170915415
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namebenzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
SMILESC[C@@H]1[C@@H](N)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2/c1-9-11(13)7-14(9)12(15)16-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/t9-,11+/m1/s1
InChIKeyRWBYPDNMIKUZTG-KOLCDFICSA-N
XLogP1.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2R,5R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 11521972
benzyl (2R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 154193684
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
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
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate (CID 170915415) is benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate is C[C@@H]1[C@@H](N)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate?
The InChIKey is RWBYPDNMIKUZTG-KOLCDFICSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-11(13)7-14(9)12(15)16-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/t9-,11+/m1/s1.
What are the key properties of benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate?
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 170915415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).