[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate

C21H37N3O2 — CID 57024006

IUPAC[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1
InChIInChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-13-22-21(25)26-20-12-18-24(19-20)17-11-10-16-23-14-8-9-15-23/h20H,2-9,12-19H2,1H3,(H,22,25)
InChIKeyHOAMYMMMHSKBDV-UHFFFAOYSA-N
MW363.55 g/mol
LogP3.25
Rot. Bonds10

About [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate

[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate (PubChem CID 57024006) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate.

Molecular Properties

Compound Name[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
PubChem CID57024006
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Name[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1
InChIInChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-13-22-21(25)26-20-12-18-24(19-20)17-11-10-16-23-14-8-9-15-23/h20H,2-9,12-19H2,1H3,(H,22,25)
InChIKeyHOAMYMMMHSKBDV-UHFFFAOYSA-N
XLogP3.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.25
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

[2-(1-pyrrolidinyl)ethyl]N-octadecylcarbamate
CID 18183860
1-(1,3-oxazolidin-3-yl)ethyl N-[6-[1-(1,3-oxazolidin-3-yl)ethoxycarbonylamino]hexyl]carbamate
CID 53894125
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
CID 54534302
[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate
CID 57042356
[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
CID 57061810
[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
CID 67734465
[(3S)-5-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
CID 67821379
[5-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
CID 67821380
[(3S,5R)-5-but-1-ynylpyrrolidin-3-yl] pyrrolidine-1-carboxylate
CID 68086164
[(3R)-5-but-1-ynylpyrrolidin-3-yl] pyrrolidine-1-carboxylate
CID 68086394
[(3S)-5-but-1-ynylpyrrolidin-3-yl] pyrrolidine-1-carboxylate
CID 68095954
1-(5-methyl-2-propan-2-yl-1,3-oxazolidin-3-yl)propyl N-[6-[1-(5-methyl-2-propan-2-yl-1,3-oxazolidin-3-yl)propoxycarbonylamino]hexyl]carbamate
CID 68127128

Frequently Asked Questions

What is the IUPAC name of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The IUPAC name of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate (CID 57024006) is [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate.
What is the SMILES notation for [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The canonical SMILES for [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate is CCCCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1.
What is the InChIKey of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The InChIKey is HOAMYMMMHSKBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-13-22-21(25)26-20-12-18-24(19-20)17-11-10-16-23-14-8-9-15-23/h20H,2-9,12-19H2,1H3,(H,22,25).
What are the key properties of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate has a molecular weight of 363.55 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate is sourced from PubChem (CID 57024006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).