benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid

C19H24N2O8 — CID 158991156

IUPACbenzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid
SMILESO=C(CN1CCOCC1=O)OCc1ccccc1.O=C(O)CN1CCOCC1=O
InChIInChI=1S/C13H15NO4.C6H9NO4/c15-12-10-17-7-6-14(12)8-13(16)18-9-11-4-2-1-3-5-11;8-5-4-11-2-1-7(5)3-6(9)10/h1-5H,6-10H2;1-4H2,(H,9,10)
InChIKeyJQEGLRRTTXFIFC-UHFFFAOYSA-N
MW408.41 g/mol
LogP-0.48
Rot. Bonds6

About benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid

benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid (PubChem CID 158991156) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid.

Molecular Properties

Compound Namebenzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid
PubChem CID158991156
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Namebenzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid
SMILESO=C(CN1CCOCC1=O)OCc1ccccc1.O=C(O)CN1CCOCC1=O
InChIInChI=1S/C13H15NO4.C6H9NO4/c15-12-10-17-7-6-14(12)8-13(16)18-9-11-4-2-1-3-5-11;8-5-4-11-2-1-7(5)3-6(9)10/h1-5H,6-10H2;1-4H2,(H,9,10)
InChIKeyJQEGLRRTTXFIFC-UHFFFAOYSA-N
XLogP-0.48
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
CID 177188457
(4-phenylphenyl)methyl 2-(4-oxo-1,3-thiazolidin-3-yl)acetate
CID 24633772
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
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-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl N-morpholin-4-ylcarbamate
CID 54530052
benzyl 2-[(3S)-3-amino-2-oxo-3-(2-phenylethyl)piperidin-1-yl]acetate
CID 174402054
2-[(3S)-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 70046324
3-methyl-6-oxo-1-(2-oxo-2-phenylmethoxyethyl)-1,3-diazinane-4-carboxylic acid
CID 20657678
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one
CID 157206751
4-benzyl-1,4-oxazepan-3-one
CID 46318286

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid?
The IUPAC name of benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid (CID 158991156) is benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid.
What is the SMILES notation for benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid?
The canonical SMILES for benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid is O=C(CN1CCOCC1=O)OCc1ccccc1.O=C(O)CN1CCOCC1=O.
What is the InChIKey of benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid?
The InChIKey is JQEGLRRTTXFIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4.C6H9NO4/c15-12-10-17-7-6-14(12)8-13(16)18-9-11-4-2-1-3-5-11;8-5-4-11-2-1-7(5)3-6(9)10/h1-5H,6-10H2;1-4H2,(H,9,10).
What are the key properties of benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid?
benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid has a molecular weight of 408.41 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid is sourced from PubChem (CID 158991156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).