benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate

C16H19NO7 — CID 163757958

IUPACbenzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate
SMILESCC1(CCC(=O)OCc2ccccc2)OCC(COC(=O)N=O)O1
InChIInChI=1S/C16H19NO7/c1-16(23-11-13(24-16)10-22-15(19)17-20)8-7-14(18)21-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyLVSFRCQRZWDQEK-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.54
Rot. Bonds7

About benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate

benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate (PubChem CID 163757958) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate
PubChem CID163757958
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namebenzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate
SMILESCC1(CCC(=O)OCc2ccccc2)OCC(COC(=O)N=O)O1
InChIInChI=1S/C16H19NO7/c1-16(23-11-13(24-16)10-22-15(19)17-20)8-7-14(18)21-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyLVSFRCQRZWDQEK-UHFFFAOYSA-N
XLogP2.54
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate
CID 90344642
[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate
CID 145087158
bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate
CID 139293602
[2-methyl-2-(2-phenylethyl)-1,3-dioxolan-4-yl]methanamine
CID 82777435
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 11970175
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl acetate
CID 8785
3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate
CID 10905611

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate?
The IUPAC name of benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate (CID 163757958) is benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate.
What is the SMILES notation for benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate?
The canonical SMILES for benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate is CC1(CCC(=O)OCc2ccccc2)OCC(COC(=O)N=O)O1.
What is the InChIKey of benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate?
The InChIKey is LVSFRCQRZWDQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-16(23-11-13(24-16)10-22-15(19)17-20)8-7-14(18)21-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate?
benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate has a molecular weight of 337.33 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-methyl-4-(oxocarbamoyloxymethyl)-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 163757958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).