(1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C20H32NO3S2+ — CID 57117862

IUPAC(1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](SC23CC4CC(CC(C4)C2)C3)C[C@H]1C
InChIInChI=1S/C20H31NO3S2/c1-12(11-25)18(22)21(19(23)24)10-17(3-13(21)2)26-20-7-14-4-15(8-20)6-16(5-14)9-20/h12-17H,3-11H2,1-2H3,(H-,23,24,25)/p+1/t12?,13-,14?,15?,16?,17-,20?,21-/m1/s1
InChIKeyOLJSKVYWRQIXRW-DRADFJGNSA-O
MW398.61 g/mol
LogP4.44
Rot. Bonds4

About (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57117862) has the molecular formula C20H32NO3S2+ and a molecular weight of 398.61 g/mol. Its IUPAC name is (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57117862
Molecular FormulaC20H32NO3S2+
Molecular Weight398.61 g/mol
Exact Mass398.18
IUPAC Name(1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](SC23CC4CC(CC(C4)C2)C3)C[C@H]1C
InChIInChI=1S/C20H31NO3S2/c1-12(11-25)18(22)21(19(23)24)10-17(3-13(21)2)26-20-7-14-4-15(8-20)6-16(5-14)9-20/h12-17H,3-11H2,1-2H3,(H-,23,24,25)/p+1/t12?,13-,14?,15?,16?,17-,20?,21-/m1/s1
InChIKeyOLJSKVYWRQIXRW-DRADFJGNSA-O
XLogP4.44
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57117862) is (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](SC23CC4CC(CC(C4)C2)C3)C[C@H]1C.
What is the InChIKey of (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is OLJSKVYWRQIXRW-DRADFJGNSA-O. The full InChI is InChI=1S/C20H31NO3S2/c1-12(11-25)18(22)21(19(23)24)10-17(3-13(21)2)26-20-7-14-4-15(8-20)6-16(5-14)9-20/h12-17H,3-11H2,1-2H3,(H-,23,24,25)/p+1/t12?,13-,14?,15?,16?,17-,20?,21-/m1/s1.
What are the key properties of (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 398.61 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57117862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).