benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate

C13H17NO3 — CID 121105844

IUPACbenzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
SMILESO=C(CN1CC(CO)C1)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c15-9-12-6-14(7-12)8-13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
InChIKeyZGSNAEJTAUXGIB-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.65
Rot. Bonds5

About benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate

benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate (PubChem CID 121105844) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
PubChem CID121105844
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
SMILESO=C(CN1CC(CO)C1)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c15-9-12-6-14(7-12)8-13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
InChIKeyZGSNAEJTAUXGIB-UHFFFAOYSA-N
XLogP0.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
CID 167020418
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
CID 177188457
benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 142526870
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate
CID 155293523
4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid
CID 134213167

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate (CID 121105844) is benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate is O=C(CN1CC(CO)C1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate?
The InChIKey is ZGSNAEJTAUXGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-9-12-6-14(7-12)8-13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2.
What are the key properties of benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate?
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate has a molecular weight of 235.28 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate is sourced from PubChem (CID 121105844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).