(3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile

C9H17N3 — CID 58944874

IUPAC(3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile
SMILESCN[C@@H](CC#N)[C@@H]1CCN(C)C1
InChIInChI=1S/C9H17N3/c1-11-9(3-5-10)8-4-6-12(2)7-8/h8-9,11H,3-4,6-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyTYJULNQSTZYVJQ-BDAKNGLRSA-N
MW167.26 g/mol
LogP0.44
Rot. Bonds3

About (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile

(3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile (PubChem CID 58944874) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile
PubChem CID58944874
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name(3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile
SMILESCN[C@@H](CC#N)[C@@H]1CCN(C)C1
InChIInChI=1S/C9H17N3/c1-11-9(3-5-10)8-4-6-12(2)7-8/h8-9,11H,3-4,6-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyTYJULNQSTZYVJQ-BDAKNGLRSA-N
XLogP0.44
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile?
The IUPAC name of (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile (CID 58944874) is (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile.
What is the SMILES notation for (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile?
The canonical SMILES for (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile is CN[C@@H](CC#N)[C@@H]1CCN(C)C1.
What is the InChIKey of (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile?
The InChIKey is TYJULNQSTZYVJQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H17N3/c1-11-9(3-5-10)8-4-6-12(2)7-8/h8-9,11H,3-4,6-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile?
(3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-3-[(3R)-1-methylpyrrolidin-3-yl]propanenitrile is sourced from PubChem (CID 58944874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).