(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide

C15H23N2O3+ — CID 9274984

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+]2CCCC2)cc1OC
InChIInChI=1S/C15H22N2O3/c1-11(17-8-4-5-9-17)15(18)16-12-6-7-13(19-2)14(10-12)20-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,16,18)/p+1/t11-/m0/s1
InChIKeyOJAMCWLCELOTBA-NSHDSACASA-O
MW279.36 g/mol
LogP0.71
Rot. Bonds5

About (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide

(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide (PubChem CID 9274984) has the molecular formula C15H23N2O3+ and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
PubChem CID9274984
Molecular FormulaC15H23N2O3+
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+]2CCCC2)cc1OC
InChIInChI=1S/C15H22N2O3/c1-11(17-8-4-5-9-17)15(18)16-12-6-7-13(19-2)14(10-12)20-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,16,18)/p+1/t11-/m0/s1
InChIKeyOJAMCWLCELOTBA-NSHDSACASA-O
XLogP0.71
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 9460498
(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9249933
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9249893
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496094
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
N-(3,4-dimethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 55123166
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8008677

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide (CID 9274984) is (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide is COc1ccc(NC(=O)[C@H](C)[NH+]2CCCC2)cc1OC.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The InChIKey is OJAMCWLCELOTBA-NSHDSACASA-O. The full InChI is InChI=1S/C15H22N2O3/c1-11(17-8-4-5-9-17)15(18)16-12-6-7-13(19-2)14(10-12)20-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,16,18)/p+1/t11-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide has a molecular weight of 279.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide is sourced from PubChem (CID 9274984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).