methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate

C14H19NO2 — CID 15388752

IUPACmethyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate
SMILESCOC(=O)C1N(Cc2ccccc2)CC1(C)C
InChIInChI=1S/C14H19NO2/c1-14(2)10-15(12(14)13(16)17-3)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyYVQDOQIPPRDUHM-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.07
Rot. Bonds3

About methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate

methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate (PubChem CID 15388752) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate
PubChem CID15388752
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate
SMILESCOC(=O)C1N(Cc2ccccc2)CC1(C)C
InChIInChI=1S/C14H19NO2/c1-14(2)10-15(12(14)13(16)17-3)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyYVQDOQIPPRDUHM-UHFFFAOYSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzylazetidine-2-carboxylic acid
CID 288936
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Diethyl benzyliminodiacetate
CID 5235503
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
Benzyl(2-ethoxy-2-oxoethyl)dimethylazanium
CID 3616440
(2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid
CID 14654411
Methyl 1-benzylazetidine-2-carboxylate
CID 4385248
Ethyl 1-benzyl-3-methylaziridine-2-carboxylate
CID 44405739
4-[Benzyl(dimethyl)azaniumyl]butanoate
CID 90655212
Diethyl 1-benzylazetidine-2,4-dicarboxylate
CID 19908222
Methyl 1-benzylaziridine-2-carboxylate
CID 561085
Ethyl 2-[benzyl(methyl)amino]acetate
CID 11031023

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate (CID 15388752) is methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate is COC(=O)C1N(Cc2ccccc2)CC1(C)C.
What is the InChIKey of methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate?
The InChIKey is YVQDOQIPPRDUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2)10-15(12(14)13(16)17-3)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate?
methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate is sourced from PubChem (CID 15388752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).