(3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile

C16H21N3O2S — CID 154999564

IUPAC(3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile
SMILESCNCC(C)C(=O)N1C(C=O)C[C@](C)(C#N)C1c1cccs1
InChIInChI=1S/C16H21N3O2S/c1-11(8-18-3)15(21)19-12(9-20)7-16(2,10-17)14(19)13-5-4-6-22-13/h4-6,9,11-12,14,18H,7-8H2,1-3H3/t11?,12?,14?,16-/m1/s1
InChIKeySGOBAJWUIDWSNA-PGGGXIFMSA-N
MW319.43 g/mol
LogP1.97
Rot. Bonds5

About (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile

(3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile (PubChem CID 154999564) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile
PubChem CID154999564
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile
SMILESCNCC(C)C(=O)N1C(C=O)C[C@](C)(C#N)C1c1cccs1
InChIInChI=1S/C16H21N3O2S/c1-11(8-18-3)15(21)19-12(9-20)7-16(2,10-17)14(19)13-5-4-6-22-13/h4-6,9,11-12,14,18H,7-8H2,1-3H3/t11?,12?,14?,16-/m1/s1
InChIKeySGOBAJWUIDWSNA-PGGGXIFMSA-N
XLogP1.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile (CID 154999564) is (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile is CNCC(C)C(=O)N1C(C=O)C[C@](C)(C#N)C1c1cccs1.
What is the InChIKey of (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is SGOBAJWUIDWSNA-PGGGXIFMSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(8-18-3)15(21)19-12(9-20)7-16(2,10-17)14(19)13-5-4-6-22-13/h4-6,9,11-12,14,18H,7-8H2,1-3H3/t11?,12?,14?,16-/m1/s1.
What are the key properties of (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile?
(3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 319.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 154999564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).