[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate

C17H27N3O3 — CID 67734476

IUPAC[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@@H]1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C17H27N3O3/c1-2-3-9-18-17(22)23-15-8-14-20(16(15)21)13-7-6-12-19-10-4-5-11-19/h15H,2-5,8-14H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeySUOKQFMFFMQXMN-OAHLLOKOSA-N
MW321.42 g/mol
LogP1.21
Rot. Bonds6

About [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate

[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate (PubChem CID 67734476) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
PubChem CID67734476
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@@H]1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C17H27N3O3/c1-2-3-9-18-17(22)23-15-8-14-20(16(15)21)13-7-6-12-19-10-4-5-11-19/h15H,2-5,8-14H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeySUOKQFMFFMQXMN-OAHLLOKOSA-N
XLogP1.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.21
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)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-butylcarbamate
CID 54362876
[5-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
CID 67821380
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate
CID 19909890
cyclopropyl N-butylcarbamate
CID 165447718
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-butylcarbamate
CID 102439446
N-butyl-2-pyrrolidin-1-ylacetamide
CID 110687965
N-(4-pyrrolidin-1-ylbut-2-ynyl)cyclohexanecarboxamide
CID 71792542
N-dodecyl-2-(1-hexyl-2-oxopiperidin-3-yl)oxyacetamide
CID 166165546
[(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate
CID 70679820
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
[(3S)-piperidin-3-yl] N-butylcarbamate
CID 79346387
piperidin-3-yl N-butylcarbamate
CID 68747208

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The IUPAC name of [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate (CID 67734476) is [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate.
What is the SMILES notation for [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The canonical SMILES for [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@@H]1CCN(CC#CCN2CCCC2)C1=O.
What is the InChIKey of [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The InChIKey is SUOKQFMFFMQXMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-2-3-9-18-17(22)23-15-8-14-20(16(15)21)13-7-6-12-19-10-4-5-11-19/h15H,2-5,8-14H2,1H3,(H,18,22)/t15-/m1/s1.
What are the key properties of [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate has a molecular weight of 321.42 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate is sourced from PubChem (CID 67734476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).