(2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide

C12H16N3OS+ — CID 9275051

IUPAC(2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESC[C@H](C(=O)Nc1sccc1C#N)[NH+]1CCCC1
InChIInChI=1S/C12H15N3OS/c1-9(15-5-2-3-6-15)11(16)14-12-10(8-13)4-7-17-12/h4,7,9H,2-3,5-6H2,1H3,(H,14,16)/p+1/t9-/m1/s1
InChIKeyMJDMWCVLITYIEO-SECBINFHSA-O
MW250.35 g/mol
LogP0.63
Rot. Bonds3

About (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide

(2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide (PubChem CID 9275051) has the molecular formula C12H16N3OS+ and a molecular weight of 250.35 g/mol. Its IUPAC name is (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide
PubChem CID9275051
Molecular FormulaC12H16N3OS+
Molecular Weight250.35 g/mol
Exact Mass250.10
IUPAC Name(2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESC[C@H](C(=O)Nc1sccc1C#N)[NH+]1CCCC1
InChIInChI=1S/C12H15N3OS/c1-9(15-5-2-3-6-15)11(16)14-12-10(8-13)4-7-17-12/h4,7,9H,2-3,5-6H2,1H3,(H,14,16)/p+1/t9-/m1/s1
InChIKeyMJDMWCVLITYIEO-SECBINFHSA-O
XLogP0.63
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The IUPAC name of (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide (CID 9275051) is (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide.
What is the SMILES notation for (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The canonical SMILES for (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide is C[C@H](C(=O)Nc1sccc1C#N)[NH+]1CCCC1.
What is the InChIKey of (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The InChIKey is MJDMWCVLITYIEO-SECBINFHSA-O. The full InChI is InChI=1S/C12H15N3OS/c1-9(15-5-2-3-6-15)11(16)14-12-10(8-13)4-7-17-12/h4,7,9H,2-3,5-6H2,1H3,(H,14,16)/p+1/t9-/m1/s1.
What are the key properties of (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide?
(2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide has a molecular weight of 250.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide is sourced from PubChem (CID 9275051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).