diethyl 2-butyl-2-formamidopropanedioate

C12H21NO5 — CID 131864521

IUPACdiethyl 2-butyl-2-formamidopropanedioate
SMILESCCCCC(NC=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-4-7-8-12(13-9-14,10(15)17-5-2)11(16)18-6-3/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyMVLIRYPKHAPBOF-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.79
Rot. Bonds9

About diethyl 2-butyl-2-formamidopropanedioate

diethyl 2-butyl-2-formamidopropanedioate (PubChem CID 131864521) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is diethyl 2-butyl-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-butyl-2-formamidopropanedioate
PubChem CID131864521
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namediethyl 2-butyl-2-formamidopropanedioate
SMILESCCCCC(NC=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-4-7-8-12(13-9-14,10(15)17-5-2)11(16)18-6-3/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyMVLIRYPKHAPBOF-UHFFFAOYSA-N
XLogP0.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl formamido(4,4,4-trifluoro-3-methylbutyl)propanedioate
CID 228905
Diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate
CID 14132852
diethyl 2-formamido-2-[(3S)-4,4,4-trifluoro-3-methylbutyl]propanedioate
CID 92148338
diethyl 2-formamido-2-[(3R)-4,4,4-trifluoro-3-methylbutyl]propanedioate
CID 92172492
Diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate
CID 121003599
Diethyl(acetylamino)(pentyl)propanedioate
CID 227948
Diethyl 2-acetamido-2-(cyclopropylmethyl)malonate
CID 10492327
2-(Acetylamino)-2-[4-(acetyloxy)butyl]propanedioic acid, diethyl ester
CID 10544484
Diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate
CID 18008547
Diethyl 2-acetamido-2-(4-formylbutyl)malonate
CID 21849556
Diethyl 2-acetamido-2-(4-morpholin-4-ylbutyl)propanedioate
CID 23206144
Diethyl 2-acetamido-2-(4-pyrrolidin-1-ylbutyl)propanedioate
CID 23206145

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butyl-2-formamidopropanedioate?
The IUPAC name of diethyl 2-butyl-2-formamidopropanedioate (CID 131864521) is diethyl 2-butyl-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-butyl-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-butyl-2-formamidopropanedioate is CCCCC(NC=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-butyl-2-formamidopropanedioate?
The InChIKey is MVLIRYPKHAPBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-4-7-8-12(13-9-14,10(15)17-5-2)11(16)18-6-3/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of diethyl 2-butyl-2-formamidopropanedioate?
diethyl 2-butyl-2-formamidopropanedioate has a molecular weight of 259.30 g/mol, XLogP of 0.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butyl-2-formamidopropanedioate is sourced from PubChem (CID 131864521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).