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

C17H29N3O2 — CID 57061810

IUPAC[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1
InChIInChI=1S/C17H29N3O2/c1-2-3-9-18-17(21)22-16-8-14-20(15-16)13-7-6-12-19-10-4-5-11-19/h16H,2-5,8-15H2,1H3,(H,18,21)
InChIKeyRSETUEDIICSWAE-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.69
Rot. Bonds6

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

[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate (PubChem CID 57061810) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
PubChem CID57061810
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1
InChIInChI=1S/C17H29N3O2/c1-2-3-9-18-17(21)22-16-8-14-20(15-16)13-7-6-12-19-10-4-5-11-19/h16H,2-5,8-15H2,1H3,(H,18,21)
InChIKeyRSETUEDIICSWAE-UHFFFAOYSA-N
XLogP1.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.69
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'}

Analyze [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyrrolidin-3-yl N-butyl-N-(2-fluoroethyl)carbamate
CID 174759358
3-(2-Hydroxypropyl)-5-methyl-1,3-oxazolidin-2-one;5-methyl-1,3-oxazolidin-2-one
CID 19437330
pyrrolidin-3-yl N-[3-(dimethylamino)propyl]-N-methylcarbamate
CID 21751989
pyrrolidin-3-yl N-[2-(dimethylamino)ethyl]carbamate
CID 53904487
pyrrolidin-3-yl N-ethyl-N-methylcarbamate
CID 53938645
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
CID 54325411
[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-hexylcarbamate
CID 57042356
[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate
CID 67734462
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate
CID 67734464
[(3R)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
CID 67734476
[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate
CID 67734477

Frequently Asked Questions

What is the IUPAC name of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The IUPAC name of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate (CID 57061810) is [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate.
What is the SMILES notation for [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The canonical SMILES for [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate is CCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1.
What is the InChIKey of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The InChIKey is RSETUEDIICSWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-2-3-9-18-17(21)22-16-8-14-20(15-16)13-7-6-12-19-10-4-5-11-19/h16H,2-5,8-15H2,1H3,(H,18,21).
What are the key properties of [1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
[1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate has a molecular weight of 307.44 g/mol, XLogP of 1.69, 6 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-butylcarbamate is sourced from PubChem (CID 57061810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).