[1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate

C19H33N3O3 — CID 67708486

IUPAC[1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C19H33N3O3/c1-4-5-6-7-8-9-13-20-19(24)25-17-12-16-22(18(17)23)15-11-10-14-21(2)3/h17H,4-9,12-16H2,1-3H3,(H,20,24)
InChIKeyVRIHEHXDRQBKQY-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.24
Rot. Bonds10

About [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate

[1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate (PubChem CID 67708486) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate
PubChem CID67708486
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name[1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C19H33N3O3/c1-4-5-6-7-8-9-13-20-19(24)25-17-12-16-22(18(17)23)15-11-10-14-21(2)3/h17H,4-9,12-16H2,1-3H3,(H,20,24)
InChIKeyVRIHEHXDRQBKQY-UHFFFAOYSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate?
The IUPAC name of [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate (CID 67708486) is [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate.
What is the SMILES notation for [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate?
The canonical SMILES for [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate is CCCCCCCCNC(=O)OC1CCN(CC#CCN(C)C)C1=O.
What is the InChIKey of [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate?
The InChIKey is VRIHEHXDRQBKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-4-5-6-7-8-9-13-20-19(24)25-17-12-16-22(18(17)23)15-11-10-14-21(2)3/h17H,4-9,12-16H2,1-3H3,(H,20,24).
What are the key properties of [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate?
[1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate has a molecular weight of 351.49 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-octylcarbamate is sourced from PubChem (CID 67708486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).