methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate

C17H24N2O2 — CID 115937759

IUPACmethyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H24N2O2/c1-21-17(20)16-9-11-19(16)15-8-5-10-18(13-15)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3
InChIKeySTARSSKJMZDFBG-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.90
Rot. Bonds4

About methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate

methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate (PubChem CID 115937759) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
PubChem CID115937759
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H24N2O2/c1-21-17(20)16-9-11-19(16)15-8-5-10-18(13-15)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3
InChIKeySTARSSKJMZDFBG-UHFFFAOYSA-N
XLogP1.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 4-benzyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783614
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242
methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate
CID 103254743
methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate
CID 141357307
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate (CID 115937759) is methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate is COC(=O)C1CCN1C1CCCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate?
The InChIKey is STARSSKJMZDFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-21-17(20)16-9-11-19(16)15-8-5-10-18(13-15)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3.
What are the key properties of methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate?
methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate is sourced from PubChem (CID 115937759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).