(2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide

C18H27N2O3+ — CID 11933891

IUPAC(2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2[C@@H](C)C(=O)NC2CC2)c1
InChIInChI=1S/C18H26N2O3/c1-12(18(21)19-13-6-7-13)20-10-4-5-16(20)15-11-14(22-2)8-9-17(15)23-3/h8-9,11-13,16H,4-7,10H2,1-3H3,(H,19,21)/p+1/t12-,16+/m0/s1
InChIKeyHYUOHFHNPXEFEK-BLLLJJGKSA-O
MW319.43 g/mol
LogP1.09
Rot. Bonds6

About (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide

(2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide (PubChem CID 11933891) has the molecular formula C18H27N2O3+ and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
PubChem CID11933891
Molecular FormulaC18H27N2O3+
Molecular Weight319.43 g/mol
Exact Mass319.20
IUPAC Name(2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2[C@@H](C)C(=O)NC2CC2)c1
InChIInChI=1S/C18H26N2O3/c1-12(18(21)19-13-6-7-13)20-10-4-5-16(20)15-11-14(22-2)8-9-17(15)23-3/h8-9,11-13,16H,4-7,10H2,1-3H3,(H,19,21)/p+1/t12-,16+/m0/s1
InChIKeyHYUOHFHNPXEFEK-BLLLJJGKSA-O
XLogP1.09
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11933933
(2S)-N-cyclopropyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-2-phenylacetamide
CID 8833759
methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 11933952
(2R)-N-(4-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934290
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934246
(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934292
(2R)-N-cyclopropyl-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8804115
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8833397
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7487392
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11933956
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide (CID 11933891) is (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide is COc1ccc(OC)c([C@H]2CCC[NH+]2[C@@H](C)C(=O)NC2CC2)c1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The InChIKey is HYUOHFHNPXEFEK-BLLLJJGKSA-O. The full InChI is InChI=1S/C18H26N2O3/c1-12(18(21)19-13-6-7-13)20-10-4-5-16(20)15-11-14(22-2)8-9-17(15)23-3/h8-9,11-13,16H,4-7,10H2,1-3H3,(H,19,21)/p+1/t12-,16+/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
(2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide has a molecular weight of 319.43 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11933891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).