tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate

C16H23NO3 — CID 121207703

IUPACtert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CN2CC(O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)8-12-4-6-13(7-5-12)9-17-10-14(18)11-17/h4-7,14,18H,8-11H2,1-3H3
InChIKeyFIZZYFQQFICIAQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate

tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate (PubChem CID 121207703) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
PubChem CID121207703
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CN2CC(O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)8-12-4-6-13(7-5-12)9-17-10-14(18)11-17/h4-7,14,18H,8-11H2,1-3H3
InChIKeyFIZZYFQQFICIAQ-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]acetate
CID 161289804
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
CID 123695453
tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate
CID 118560566
tert-butyl 2-[4-(1-methylcyclopropyl)phenyl]acetate
CID 118560274
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
CID 58266905
tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
CID 122641086
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate (CID 121207703) is tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(CN2CC(O)C2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate?
The InChIKey is FIZZYFQQFICIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)8-12-4-6-13(7-5-12)9-17-10-14(18)11-17/h4-7,14,18H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate?
tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate has a molecular weight of 277.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 121207703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).