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

C19H33N3O2 — CID 57042356

IUPAC[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1
InChIInChI=1S/C19H33N3O2/c1-2-3-4-5-11-20-19(23)24-18-10-16-22(17-18)15-9-8-14-21-12-6-7-13-21/h18H,2-7,10-17H2,1H3,(H,20,23)
InChIKeyXQCFNEZSQSGZNS-UHFFFAOYSA-N
MW335.49 g/mol
LogP2.47
Rot. Bonds8

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

[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate (PubChem CID 57042356) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate.

Molecular Properties

Compound Name[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate
PubChem CID57042356
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1
InChIInChI=1S/C19H33N3O2/c1-2-3-4-5-11-20-19(23)24-18-10-16-22(17-18)15-9-8-14-21-12-6-7-13-21/h18H,2-7,10-17H2,1H3,(H,20,23)
InChIKeyXQCFNEZSQSGZNS-UHFFFAOYSA-N
XLogP2.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.47
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

Bis(2-(2-(propan-2-yl)-1,3-oxazolidin-3-yl)ethyl) hexane-1,6-diylbiscarbamate
CID 108381
2-(5-methyl-2-propan-2-yl-1,3-oxazolidin-3-yl)propan-2-yl N-[6-[2-(5-methyl-2-propan-2-yl-1,3-oxazolidin-3-yl)propan-2-yloxycarbonylamino]hexyl]carbamate
CID 18691694
N,N'-Bis-[(1,3-oxazolidin-3-yl)-ethoxycarbonyl]-1,6-diaminohexane
CID 18691701
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate
CID 53677375
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-(2-propan-2-yl-1,3-oxazolidin-3-yl)ethyl N-[6-[1-(2-propan-2-yl-1,3-oxazolidin-3-yl)ethoxycarbonylamino]hexyl]carbamate
CID 56975659
[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
CID 57024006
[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
CID 57061810
[(3S,5S)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate
CID 58790192
[(3S,5R)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate
CID 58790229
[(3R)-5-(3,3-dimethylbut-1-ynyl)pyrrolidin-3-yl] pyrrolidine-1-carboxylate
CID 58790369

Frequently Asked Questions

What is the IUPAC name of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate?
The IUPAC name of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate (CID 57042356) is [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate.
What is the SMILES notation for [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate?
The canonical SMILES for [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate is CCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1.
What is the InChIKey of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate?
The InChIKey is XQCFNEZSQSGZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-2-3-4-5-11-20-19(23)24-18-10-16-22(17-18)15-9-8-14-21-12-6-7-13-21/h18H,2-7,10-17H2,1H3,(H,20,23).
What are the key properties of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate?
[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-hexylcarbamate has a molecular weight of 335.49 g/mol, XLogP of 2.47, 8 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-hexylcarbamate is sourced from PubChem (CID 57042356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).