(2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile

C12H20N2O — CID 137409374

IUPAC(2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCCC(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C
InChIInChI=1S/C12H20N2O/c1-5-12(15)11-6-10(7-13)9(4)14(11)8(2)3/h8-11H,5-6H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyBKLHIPAISNISGZ-DCAQKATOSA-N
MW208.30 g/mol
LogP1.98
Rot. Bonds3

About (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile

(2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 137409374) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID137409374
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name(2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCCC(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C
InChIInChI=1S/C12H20N2O/c1-5-12(15)11-6-10(7-13)9(4)14(11)8(2)3/h8-11H,5-6H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyBKLHIPAISNISGZ-DCAQKATOSA-N
XLogP1.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile (CID 137409374) is (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile is CCC(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C.
What is the InChIKey of (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is BKLHIPAISNISGZ-DCAQKATOSA-N. The full InChI is InChI=1S/C12H20N2O/c1-5-12(15)11-6-10(7-13)9(4)14(11)8(2)3/h8-11H,5-6H2,1-4H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile?
(2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 208.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-methyl-5-propanoyl-1-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 137409374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).