1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile

C13H23N3O — CID 117005960

IUPAC1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
SMILESCOCCCN1CCC(N2CCC(C#N)C2)C1
InChIInChI=1S/C13H23N3O/c1-17-8-2-5-15-6-4-13(11-15)16-7-3-12(9-14)10-16/h12-13H,2-8,10-11H2,1H3
InChIKeyDLCUQOGOPNSZEH-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.94
Rot. Bonds5

About 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile

1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 117005960) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
PubChem CID117005960
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
SMILESCOCCCN1CCC(N2CCC(C#N)C2)C1
InChIInChI=1S/C13H23N3O/c1-17-8-2-5-15-6-4-13(11-15)16-7-3-12(9-14)10-16/h12-13H,2-8,10-11H2,1H3
InChIKeyDLCUQOGOPNSZEH-UHFFFAOYSA-N
XLogP0.94
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-methoxypropyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80552987
[1-[1-(2-methoxyethyl)pyrrolidin-3-yl]pyrrolidin-3-yl]methanamine
CID 117006031
2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile
CID 117004563
2-[1-(3-methoxypropyl)piperidin-4-yl]acetonitrile
CID 117003584
4-(3-methoxypropyl)morpholine-2-carbonitrile
CID 112734096
2-(4-methoxybutyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115277631
1-(3-methoxypropyl)-N-methylpyrrolidin-3-amine
CID 43315586
3-methoxy-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]propan-1-amine
CID 63167922
N-(2-methoxyethyl)-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-amine
CID 55158579
2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114129851
1-(3-methoxypropyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020247
(4S)-4-(aminomethyl)-1-(3-methoxypropyl)piperidin-3-ol
CID 70949431

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile (CID 117005960) is 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile is COCCCN1CCC(N2CCC(C#N)C2)C1.
What is the InChIKey of 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile?
The InChIKey is DLCUQOGOPNSZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-17-8-2-5-15-6-4-13(11-15)16-7-3-12(9-14)10-16/h12-13H,2-8,10-11H2,1H3.
What are the key properties of 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile?
1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 237.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117005960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).