tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate

C17H25NO3 — CID 122641086

IUPACtert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CC(CCO)C2)cc1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)15-6-4-13(5-7-15)10-18-11-14(12-18)8-9-19/h4-7,14,19H,8-12H2,1-3H3
InChIKeyDJGNUNHKKGUDRM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate

tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate (PubChem CID 122641086) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
PubChem CID122641086
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CC(CCO)C2)cc1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)15-6-4-13(5-7-15)10-18-11-14(12-18)8-9-19/h4-7,14,19H,8-12H2,1-3H3
InChIKeyDJGNUNHKKGUDRM-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate
CID 99702492
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl 4-(azetidin-3-ylmethyl)benzoate
CID 167726888
tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
CID 121207703
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 58504340
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate
CID 158582783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate (CID 122641086) is tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2CC(CCO)C2)cc1.
What is the InChIKey of tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate?
The InChIKey is DJGNUNHKKGUDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)15-6-4-13(5-7-15)10-18-11-14(12-18)8-9-19/h4-7,14,19H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate?
tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate has a molecular weight of 291.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate is sourced from PubChem (CID 122641086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).