methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate

C21H25NO3 — CID 168763082

IUPACmethyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CO)CC(N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C21H25NO3/c1-25-20(24)21(16-23)12-19(13-21)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3
InChIKeyWUACNZRHORTDES-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.00
Rot. Bonds7

About methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate

methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate (PubChem CID 168763082) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate
PubChem CID168763082
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CO)CC(N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C21H25NO3/c1-25-20(24)21(16-23)12-19(13-21)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3
InChIKeyWUACNZRHORTDES-UHFFFAOYSA-N
XLogP3.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate
CID 158114073
ethyl 3-(dibenzylamino)-1-methylcyclopentane-1-carboxylate
CID 171699728
ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate
CID 171314830
[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate
CID 10838747
4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
CID 171314831
(2R,4S)-4-(dibenzylamino)-1-methoxycarbonylpiperidine-2-carboxylic acid
CID 175879442
3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
1-[3-(dibenzylamino)-1-methylcyclopentyl]propan-1-one
CID 174737781
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450
[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
CID 89477255
3-(dibenzylamino)cyclohexane-1-carboxylic acid
CID 71024282
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate (CID 168763082) is methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate is COC(=O)C1(CO)CC(N(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate?
The InChIKey is WUACNZRHORTDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-25-20(24)21(16-23)12-19(13-21)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3.
What are the key properties of methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate?
methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 168763082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).