N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate

C20H36N2O6 — CID 123230550

IUPACN-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
SMILESC=CCNC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)NC=O
InChIInChI=1S/C15H25NO5.C5H11NO/c1-5-9-16-12(17)7-8-13(18)20-10-11-21-14(19)15(3,4)6-2;1-3-5(2)6-4-7/h5H,1,6-11H2,2-4H3,(H,16,17);4-5H,3H2,1-2H3,(H,6,7)
InChIKeySWLPDLWUCBCGEH-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.12
Rot. Bonds13

About N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate

N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 123230550) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound NameN-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
PubChem CID123230550
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC NameN-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
SMILESC=CCNC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)NC=O
InChIInChI=1S/C15H25NO5.C5H11NO/c1-5-9-16-12(17)7-8-13(18)20-10-11-21-14(19)15(3,4)6-2;1-3-5(2)6-4-7/h5H,1,6-11H2,2-4H3,(H,16,17);4-5H,3H2,1-2H3,(H,6,7)
InChIKeySWLPDLWUCBCGEH-UHFFFAOYSA-N
XLogP2.12
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-Oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
CID 58875522
N-butan-2-ylacetamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
CID 123611347
N-butan-2-ylformamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
CID 123853826
N-butan-2-ylacetamide;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-prop-2-enyl butanedioate
CID 123927727
2-[2-(3,3-Dimethylbutoxy)ethoxy]ethyl 4-oxo-4-(propan-2-ylamino)butanoate
CID 163759472

Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate (CID 123230550) is N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate is C=CCNC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)NC=O.
What is the InChIKey of N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is SWLPDLWUCBCGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5.C5H11NO/c1-5-9-16-12(17)7-8-13(18)20-10-11-21-14(19)15(3,4)6-2;1-3-5(2)6-4-7/h5H,1,6-11H2,2-4H3,(H,16,17);4-5H,3H2,1-2H3,(H,6,7).
What are the key properties of N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate?
N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 400.52 g/mol, XLogP of 2.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylformamide;2-[4-oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 123230550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).