1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile

C15H18N2O3 — CID 137344281

IUPAC1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile
SMILESCC(C)COc1cc(O)cc(C(=O)N2CC(C#N)C2)c1
InChIInChI=1S/C15H18N2O3/c1-10(2)9-20-14-4-12(3-13(18)5-14)15(19)17-7-11(6-16)8-17/h3-5,10-11,18H,7-9H2,1-2H3
InChIKeyGKHUPUMRZFGADB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.02
Rot. Bonds4

About 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile

1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile (PubChem CID 137344281) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile
PubChem CID137344281
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile
SMILESCC(C)COc1cc(O)cc(C(=O)N2CC(C#N)C2)c1
InChIInChI=1S/C15H18N2O3/c1-10(2)9-20-14-4-12(3-13(18)5-14)15(19)17-7-11(6-16)8-17/h3-5,10-11,18H,7-9H2,1-2H3
InChIKeyGKHUPUMRZFGADB-UHFFFAOYSA-N
XLogP2.02
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417
3-azabicyclo[3.3.1]nonan-3-yl-[3-(cyclopropylmethoxy)-5-hydroxyphenyl]methanone
CID 171153449
(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103579430
[(3S)-3-aminopyrrolidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 124682177
(3,5-dihydroxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 84582449
tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639769
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
[3-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401618
4-[3-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119238893
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 54852636

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile (CID 137344281) is 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile is CC(C)COc1cc(O)cc(C(=O)N2CC(C#N)C2)c1.
What is the InChIKey of 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile?
The InChIKey is GKHUPUMRZFGADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)9-20-14-4-12(3-13(18)5-14)15(19)17-7-11(6-16)8-17/h3-5,10-11,18H,7-9H2,1-2H3.
What are the key properties of 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile?
1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-5-(2-methylpropoxy)benzoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 137344281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).