benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate

C15H22N2O2 — CID 125117167

IUPACbenzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1[C@H](CN)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-12-14(10-16)8-5-9-17(12)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11,16H2,1H3/t12-,14-/m0/s1
InChIKeyPFJWIVGSPJSBPC-JSGCOSHPSA-N
MW262.35 g/mol
LogP2.38
Rot. Bonds3

About benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate

benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate (PubChem CID 125117167) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
PubChem CID125117167
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namebenzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1[C@H](CN)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-12-14(10-16)8-5-9-17(12)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11,16H2,1H3/t12-,14-/m0/s1
InChIKeyPFJWIVGSPJSBPC-JSGCOSHPSA-N
XLogP2.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
benzyl (2S,3R)-2-methyl-3-(methylamino)piperidine-1-carboxylate
CID 68500864
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate (CID 125117167) is benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate is C[C@H]1[C@H](CN)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate?
The InChIKey is PFJWIVGSPJSBPC-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-14(10-16)8-5-9-17(12)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11,16H2,1H3/t12-,14-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate?
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 125117167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).