(1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol

C26H36N2O3 — CID 164957374

IUPAC(1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol
SMILESCC1(C)CC(CO)N1Cc1ccccc1.CC1(C)CC(OC=O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO2.C13H19NO/c1-13(2)8-12(16-10-15)14(13)9-11-6-4-3-5-7-11;1-13(2)8-12(10-15)14(13)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3;3-7,12,15H,8-10H2,1-2H3
InChIKeyBIYMDAYEJWFTKY-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.20
Rot. Bonds7

About (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol

(1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol (PubChem CID 164957374) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol.

Molecular Properties

Compound Name(1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol
PubChem CID164957374
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol
SMILESCC1(C)CC(CO)N1Cc1ccccc1.CC1(C)CC(OC=O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO2.C13H19NO/c1-13(2)8-12(16-10-15)14(13)9-11-6-4-3-5-7-11;1-13(2)8-12(10-15)14(13)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3;3-7,12,15H,8-10H2,1-2H3
InChIKeyBIYMDAYEJWFTKY-UHFFFAOYSA-N
XLogP4.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
1-benzyl-2,2,6,6-tetramethylpiperidine-4-carbaldehyde
CID 170430014
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670
(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde
CID 135348226
(1,4-dibenzyl-6-methylpiperazin-2-yl)methanol
CID 135137500
N-[(1R,5S)-3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 70655630
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
[(2S)-1-benzyl-5-methylpiperazin-2-yl]methanol
CID 178163540
1-benzyl-2-(hydroxymethyl)-5-methylpyrrolidine-2-carboxylic acid
CID 90319609
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
(6R)-1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668948
1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668949

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol?
The IUPAC name of (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol (CID 164957374) is (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol.
What is the SMILES notation for (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol?
The canonical SMILES for (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol is CC1(C)CC(CO)N1Cc1ccccc1.CC1(C)CC(OC=O)N1Cc1ccccc1.
What is the InChIKey of (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol?
The InChIKey is BIYMDAYEJWFTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C13H19NO/c1-13(2)8-12(16-10-15)14(13)9-11-6-4-3-5-7-11;1-13(2)8-12(10-15)14(13)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3;3-7,12,15H,8-10H2,1-2H3.
What are the key properties of (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol?
(1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol has a molecular weight of 424.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol is sourced from PubChem (CID 164957374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).