methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate

C18H22N2O3 — CID 176564956

IUPACmethyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C#N)(N2CCC2Cc2ccc(OC)cc2)C1
InChIInChI=1S/C18H22N2O3/c1-22-16-5-3-13(4-6-16)9-15-7-8-20(15)18(12-19)10-14(11-18)17(21)23-2/h3-6,14-15H,7-11H2,1-2H3
InChIKeyXOVNSEJWOAPINS-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.16
Rot. Bonds5

About methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate

methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate (PubChem CID 176564956) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate
PubChem CID176564956
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namemethyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C#N)(N2CCC2Cc2ccc(OC)cc2)C1
InChIInChI=1S/C18H22N2O3/c1-22-16-5-3-13(4-6-16)9-15-7-8-20(15)18(12-19)10-14(11-18)17(21)23-2/h3-6,14-15H,7-11H2,1-2H3
InChIKeyXOVNSEJWOAPINS-UHFFFAOYSA-N
XLogP2.16
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47054026
1,3-bis[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]propan-2-ol
CID 167749267
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
2-[(4-methoxyphenyl)methyl]-1-methylazepane
CID 70599140
2-[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide
CID 47280768
methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate
CID 139093421
N-(4-cyano-1-methylpiperidin-4-yl)-2-(4-methoxyphenyl)acetamide
CID 60968260
2-(4-methoxyphenyl)-N-pyrrolidin-1-ylacetamide
CID 22146742
tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 155893093
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate (CID 176564956) is methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate is COC(=O)C1CC(C#N)(N2CCC2Cc2ccc(OC)cc2)C1.
What is the InChIKey of methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate?
The InChIKey is XOVNSEJWOAPINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-22-16-5-3-13(4-6-16)9-15-7-8-20(15)18(12-19)10-14(11-18)17(21)23-2/h3-6,14-15H,7-11H2,1-2H3.
What are the key properties of methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate?
methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 176564956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).