N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide

C16H21N3OS — CID 11923842

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
SMILESC[C@@](C#N)(NC(=O)CN1CCC[C@@H]1c1cccs1)C1CC1
InChIInChI=1S/C16H21N3OS/c1-16(11-17,12-6-7-12)18-15(20)10-19-8-2-4-13(19)14-5-3-9-21-14/h3,5,9,12-13H,2,4,6-8,10H2,1H3,(H,18,20)/t13-,16+/m1/s1
InChIKeyPMQYIXWQZNNZNK-CJNGLKHVSA-N
MW303.43 g/mol
LogP2.69
Rot. Bonds5

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide (PubChem CID 11923842) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
PubChem CID11923842
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
SMILESC[C@@](C#N)(NC(=O)CN1CCC[C@@H]1c1cccs1)C1CC1
InChIInChI=1S/C16H21N3OS/c1-16(11-17,12-6-7-12)18-15(20)10-19-8-2-4-13(19)14-5-3-9-21-14/h3,5,9,12-13H,2,4,6-8,10H2,1H3,(H,18,20)/t13-,16+/m1/s1
InChIKeyPMQYIXWQZNNZNK-CJNGLKHVSA-N
XLogP2.69
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide (CID 11923842) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide is C[C@@](C#N)(NC(=O)CN1CCC[C@@H]1c1cccs1)C1CC1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The InChIKey is PMQYIXWQZNNZNK-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(11-17,12-6-7-12)18-15(20)10-19-8-2-4-13(19)14-5-3-9-21-14/h3,5,9,12-13H,2,4,6-8,10H2,1H3,(H,18,20)/t13-,16+/m1/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide has a molecular weight of 303.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 11923842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).