dibutyl 2-(phenylcarbamoyloxy)butanedioate

C19H27NO6 — CID 504574

IUPACdibutyl 2-(phenylcarbamoyloxy)butanedioate
SMILESCCCCOC(=O)CC(OC(=O)Nc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C19H27NO6/c1-3-5-12-24-17(21)14-16(18(22)25-13-6-4-2)26-19(23)20-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3,(H,20,23)
InChIKeyXLVSSJBJYDGVSG-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.68
Rot. Bonds11

About dibutyl 2-(phenylcarbamoyloxy)butanedioate

dibutyl 2-(phenylcarbamoyloxy)butanedioate (PubChem CID 504574) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is dibutyl 2-(phenylcarbamoyloxy)butanedioate.

Molecular Properties

Compound Namedibutyl 2-(phenylcarbamoyloxy)butanedioate
PubChem CID504574
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namedibutyl 2-(phenylcarbamoyloxy)butanedioate
SMILESCCCCOC(=O)CC(OC(=O)Nc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C19H27NO6/c1-3-5-12-24-17(21)14-16(18(22)25-13-6-4-2)26-19(23)20-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3,(H,20,23)
InChIKeyXLVSSJBJYDGVSG-UHFFFAOYSA-N
XLogP3.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(phenylcarbamoyloxy)butanedioate?
The IUPAC name of dibutyl 2-(phenylcarbamoyloxy)butanedioate (CID 504574) is dibutyl 2-(phenylcarbamoyloxy)butanedioate.
What is the SMILES notation for dibutyl 2-(phenylcarbamoyloxy)butanedioate?
The canonical SMILES for dibutyl 2-(phenylcarbamoyloxy)butanedioate is CCCCOC(=O)CC(OC(=O)Nc1ccccc1)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(phenylcarbamoyloxy)butanedioate?
The InChIKey is XLVSSJBJYDGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-3-5-12-24-17(21)14-16(18(22)25-13-6-4-2)26-19(23)20-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3,(H,20,23).
What are the key properties of dibutyl 2-(phenylcarbamoyloxy)butanedioate?
dibutyl 2-(phenylcarbamoyloxy)butanedioate has a molecular weight of 365.43 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(phenylcarbamoyloxy)butanedioate is sourced from PubChem (CID 504574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).