(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

C24H24NO4S+ — CID 57038692

IUPAC(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](Sc2ccc3ccccc3c2)C[N@+]1(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C24H23NO4S/c1-17-13-22(30-21-12-11-19-9-5-6-10-20(19)14-21)15-25(17,23(26)27)24(28)29-16-18-7-3-2-4-8-18/h2-12,14,17,22H,13,15-16H2,1H3/p+1/t17-,22-,25+/m1/s1
InChIKeyUMXSBYYJGCWWOW-SEIFXHLTSA-O
MW422.53 g/mol
LogP5.92
Rot. Bonds4

About (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57038692) has the molecular formula C24H24NO4S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57038692
Molecular FormulaC24H24NO4S+
Molecular Weight422.53 g/mol
Exact Mass422.14
IUPAC Name(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](Sc2ccc3ccccc3c2)C[N@+]1(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C24H23NO4S/c1-17-13-22(30-21-12-11-19-9-5-6-10-20(19)14-21)15-25(17,23(26)27)24(28)29-16-18-7-3-2-4-8-18/h2-12,14,17,22H,13,15-16H2,1H3/p+1/t17-,22-,25+/m1/s1
InChIKeyUMXSBYYJGCWWOW-SEIFXHLTSA-O
XLogP5.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid with MolForge

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Related Compounds

(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57132632
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100
1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate
CID 57028223
1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate
CID 57063257
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
(2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 57236250
benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate
CID 139662146
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate
CID 123227855
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 150681738

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (CID 57038692) is (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1C[C@@H](Sc2ccc3ccccc3c2)C[N@+]1(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is UMXSBYYJGCWWOW-SEIFXHLTSA-O. The full InChI is InChI=1S/C24H23NO4S/c1-17-13-22(30-21-12-11-19-9-5-6-10-20(19)14-21)15-25(17,23(26)27)24(28)29-16-18-7-3-2-4-8-18/h2-12,14,17,22H,13,15-16H2,1H3/p+1/t17-,22-,25+/m1/s1.
What are the key properties of (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57038692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).