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

C15H25N3O3 — CID 54362876

IUPAC[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C15H25N3O3/c1-4-5-9-16-15(20)21-13-8-12-18(14(13)19)11-7-6-10-17(2)3/h13H,4-5,8-12H2,1-3H3,(H,16,20)/t13-/m1/s1
InChIKeyUNSXOAYJHISYOO-CYBMUJFWSA-N
MW295.38 g/mol
LogP0.68
Rot. Bonds6

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

[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate (PubChem CID 54362876) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate
PubChem CID54362876
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C15H25N3O3/c1-4-5-9-16-15(20)21-13-8-12-18(14(13)19)11-7-6-10-17(2)3/h13H,4-5,8-12H2,1-3H3,(H,16,20)/t13-/m1/s1
InChIKeyUNSXOAYJHISYOO-CYBMUJFWSA-N
XLogP0.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.68
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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Related Compounds

[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
CID 67734476
[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate
CID 15086802
3-amino-1-[4-(dimethylamino)but-2-ynyl]pyrrolidin-2-one;dihydrochloride
CID 18960493
[5-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
CID 67821380
cyclopropyl N-butylcarbamate
CID 165447718
[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
CID 46700884
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-butylcarbamate
CID 102439446
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate
CID 19909890
N-dodecyl-2-(1-hexyl-2-oxopiperidin-3-yl)oxyacetamide
CID 166165546
3-hydroxy-1-pentylpyrrolidin-2-one
CID 117014185
ethane;(2-ethylcyclopropyl) N-butylcarbamate
CID 144521801
6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl N-[8-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yloxycarbonylamino)octyl]carbamate
CID 130310451

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate?
The IUPAC name of [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate (CID 54362876) is [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate.
What is the SMILES notation for [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate?
The canonical SMILES for [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@@H]1CCN(CC#CCN(C)C)C1=O.
What is the InChIKey of [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate?
The InChIKey is UNSXOAYJHISYOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-5-9-16-15(20)21-13-8-12-18(14(13)19)11-7-6-10-17(2)3/h13H,4-5,8-12H2,1-3H3,(H,16,20)/t13-/m1/s1.
What are the key properties of [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate?
[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate has a molecular weight of 295.38 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate is sourced from PubChem (CID 54362876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).