methyl 1-benzhydrylazetidine-3-carboxylate

C18H19NO2 — CID 2759842

IUPACmethyl 1-benzhydrylazetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H19NO2/c1-21-18(20)16-12-19(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
InChIKeyCNJNDJUSCWVDNF-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.88
Rot. Bonds4

About methyl 1-benzhydrylazetidine-3-carboxylate

methyl 1-benzhydrylazetidine-3-carboxylate (PubChem CID 2759842) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 1-benzhydrylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzhydrylazetidine-3-carboxylate
PubChem CID2759842
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namemethyl 1-benzhydrylazetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H19NO2/c1-21-18(20)16-12-19(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
InChIKeyCNJNDJUSCWVDNF-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzhydrylazetidine-3-carboxylate?
The IUPAC name of methyl 1-benzhydrylazetidine-3-carboxylate (CID 2759842) is methyl 1-benzhydrylazetidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzhydrylazetidine-3-carboxylate?
The canonical SMILES for methyl 1-benzhydrylazetidine-3-carboxylate is COC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of methyl 1-benzhydrylazetidine-3-carboxylate?
The InChIKey is CNJNDJUSCWVDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-21-18(20)16-12-19(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3.
What are the key properties of methyl 1-benzhydrylazetidine-3-carboxylate?
methyl 1-benzhydrylazetidine-3-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzhydrylazetidine-3-carboxylate is sourced from PubChem (CID 2759842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).