(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid

C18H30N3O6S+ — CID 68850296

IUPAC(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CN)[N+](C(=O)O)(C(C)(C)C)C2)c1
InChIInChI=1S/C18H29N3O6S/c1-18(2,3)21(17(22)23)11-12(8-13(21)10-19)20-28(24,25)16-9-14(26-4)6-7-15(16)27-5/h6-7,9,12-13,20H,8,10-11,19H2,1-5H3/p+1/t12-,13-,21?/m1/s1
InChIKeyQKRQEZOMMZXUPP-AZWPRIFCSA-O
MW416.52 g/mol
LogP1.38
Rot. Bonds6

About (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid

(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 68850296) has the molecular formula C18H30N3O6S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID68850296
Molecular FormulaC18H30N3O6S+
Molecular Weight416.52 g/mol
Exact Mass416.18
IUPAC Name(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CN)[N+](C(=O)O)(C(C)(C)C)C2)c1
InChIInChI=1S/C18H29N3O6S/c1-18(2,3)21(17(22)23)11-12(8-13(21)10-19)20-28(24,25)16-9-14(26-4)6-7-15(16)27-5/h6-7,9,12-13,20H,8,10-11,19H2,1-5H3/p+1/t12-,13-,21?/m1/s1
InChIKeyQKRQEZOMMZXUPP-AZWPRIFCSA-O
XLogP1.38
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
2,5-dimethoxy-N-(4-methylcyclohexyl)benzenesulfonamide
CID 17377849
3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138031774
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid
CID 68993558
[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea
CID 74406521
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
N-(1-cyclopropylpiperidin-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 18141546
2,5-dimethoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586052
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,5-dimethoxybenzenesulfonamide
CID 114631523
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
CID 68993872
N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
CID 3771736

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid (CID 68850296) is (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid is COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CN)[N+](C(=O)O)(C(C)(C)C)C2)c1.
What is the InChIKey of (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is QKRQEZOMMZXUPP-AZWPRIFCSA-O. The full InChI is InChI=1S/C18H29N3O6S/c1-18(2,3)21(17(22)23)11-12(8-13(21)10-19)20-28(24,25)16-9-14(26-4)6-7-15(16)27-5/h6-7,9,12-13,20H,8,10-11,19H2,1-5H3/p+1/t12-,13-,21?/m1/s1.
What are the key properties of (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid?
(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68850296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).