diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate

C22H24N2O8 — CID 2818446

IUPACdiethyl 2,3-bis(phenylcarbamoyloxy)butanedioate
SMILESCCOC(=O)C(OC(=O)Nc1ccccc1)C(OC(=O)Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H24N2O8/c1-3-29-19(25)17(31-21(27)23-15-11-7-5-8-12-15)18(20(26)30-4-2)32-22(28)24-16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyHLVZUFGIHKBMOY-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.35
Rot. Bonds9

About diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate

diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate (PubChem CID 2818446) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-bis(phenylcarbamoyloxy)butanedioate
PubChem CID2818446
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Namediethyl 2,3-bis(phenylcarbamoyloxy)butanedioate
SMILESCCOC(=O)C(OC(=O)Nc1ccccc1)C(OC(=O)Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H24N2O8/c1-3-29-19(25)17(31-21(27)23-15-11-7-5-8-12-15)18(20(26)30-4-2)32-22(28)24-16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyHLVZUFGIHKBMOY-UHFFFAOYSA-N
XLogP3.35
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1,3,4-Tris(acetyloxy)-1-(phenylcarbamoyl)butan-2-yl acetate
CID 3126937
Aniline, oxo(tartrato)antimonate(1-)
CID 200237
Cyclohexyl lactate carbanilate
CID 252032
Butyl 2-(phenylcarbamoyloxy)propanoate
CID 348466
2-(phenylcarbamoyloxy)propyl N-phenylcarbamate
CID 347199
[(2R,3R,4R)-4-fluoro-4-methyl-5-oxo-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate
CID 169299236
Acetic acid 2-acetoxy-1,2-bis-phenylcarbamoyl-ethyl ester
CID 564616
[1,4-diamino-1,4-dioxo-3-(phenylcarbamoyloxy)butan-2-yl] N-phenylcarbamate
CID 123764066
Butyl 3-(phenylcarbamoyloxy)propanoate
CID 245985
Ethyl 2-methyl-2-(phenylcarbamoyloxy)propanoate
CID 245988
Dibutyl 2-(phenylcarbamoyloxy)butanedioate
CID 504574
(2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid
CID 11784036

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate?
The IUPAC name of diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate (CID 2818446) is diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate.
What is the SMILES notation for diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate?
The canonical SMILES for diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate is CCOC(=O)C(OC(=O)Nc1ccccc1)C(OC(=O)Nc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate?
The InChIKey is HLVZUFGIHKBMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-3-29-19(25)17(31-21(27)23-15-11-7-5-8-12-15)18(20(26)30-4-2)32-22(28)24-16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate?
diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate has a molecular weight of 444.44 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate is sourced from PubChem (CID 2818446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).