[3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one

C15H26N2O4 — CID 70559842

IUPAC[3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one
SMILESC=C(C)C(=O)OCCC(=O)NCCCC.O=C1CCCN1
InChIInChI=1S/C11H19NO3.C4H7NO/c1-4-5-7-12-10(13)6-8-15-11(14)9(2)3;6-4-2-1-3-5-4/h2,4-8H2,1,3H3,(H,12,13);1-3H2,(H,5,6)
InChIKeyTUMSGPOWMIMWHY-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.31
Rot. Bonds7

About [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one

[3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one (PubChem CID 70559842) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one.

Molecular Properties

Compound Name[3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one
PubChem CID70559842
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name[3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one
SMILESC=C(C)C(=O)OCCC(=O)NCCCC.O=C1CCCN1
InChIInChI=1S/C11H19NO3.C4H7NO/c1-4-5-7-12-10(13)6-8-15-11(14)9(2)3;6-4-2-1-3-5-4/h2,4-8H2,1,3H3,(H,12,13);1-3H2,(H,5,6)
InChIKeyTUMSGPOWMIMWHY-UHFFFAOYSA-N
XLogP1.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one?
The IUPAC name of [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one (CID 70559842) is [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one.
What is the SMILES notation for [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one?
The canonical SMILES for [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one is C=C(C)C(=O)OCCC(=O)NCCCC.O=C1CCCN1.
What is the InChIKey of [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one?
The InChIKey is TUMSGPOWMIMWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C4H7NO/c1-4-5-7-12-10(13)6-8-15-11(14)9(2)3;6-4-2-1-3-5-4/h2,4-8H2,1,3H3,(H,12,13);1-3H2,(H,5,6).
What are the key properties of [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one?
[3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one has a molecular weight of 298.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylamino)-3-oxopropyl] 2-methylprop-2-enoate;pyrrolidin-2-one is sourced from PubChem (CID 70559842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).