(2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile

C15H22N4O — CID 70195136

IUPAC(2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile
SMILESCN1CCCC1[C@@H](C#N)C(=O)[C@H](C#N)C1CCCN1C
InChIInChI=1S/C15H22N4O/c1-18-7-3-5-13(18)11(9-16)15(20)12(10-17)14-6-4-8-19(14)2/h11-14H,3-8H2,1-2H3/t11-,12-,13?,14?/m1/s1
InChIKeyFDBIYTPUPUSKAH-IWMBGFJWSA-N
MW274.37 g/mol
LogP1.02
Rot. Bonds4

About (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile

(2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile (PubChem CID 70195136) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile.

Molecular Properties

Compound Name(2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile
PubChem CID70195136
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile
SMILESCN1CCCC1[C@@H](C#N)C(=O)[C@H](C#N)C1CCCN1C
InChIInChI=1S/C15H22N4O/c1-18-7-3-5-13(18)11(9-16)15(20)12(10-17)14-6-4-8-19(14)2/h11-14H,3-8H2,1-2H3/t11-,12-,13?,14?/m1/s1
InChIKeyFDBIYTPUPUSKAH-IWMBGFJWSA-N
XLogP1.02
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile?
The IUPAC name of (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile (CID 70195136) is (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile.
What is the SMILES notation for (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile?
The canonical SMILES for (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile is CN1CCCC1[C@@H](C#N)C(=O)[C@H](C#N)C1CCCN1C.
What is the InChIKey of (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile?
The InChIKey is FDBIYTPUPUSKAH-IWMBGFJWSA-N. The full InChI is InChI=1S/C15H22N4O/c1-18-7-3-5-13(18)11(9-16)15(20)12(10-17)14-6-4-8-19(14)2/h11-14H,3-8H2,1-2H3/t11-,12-,13?,14?/m1/s1.
What are the key properties of (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile?
(2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile has a molecular weight of 274.37 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-bis(1-methylpyrrolidin-2-yl)-3-oxopentanedinitrile is sourced from PubChem (CID 70195136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).