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

C11H20NO4S+ — CID 57076285

IUPAC(1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C1
InChIInChI=1S/C11H19NO4S/c1-7(6-17)10(13)12(11(14)15)5-9(16-3)4-8(12)2/h7-9H,4-6H2,1-3H3,(H-,14,15,17)/p+1/t7?,8-,9-,12-/m1/s1
InChIKeySHYMVWBCEVECDC-ZRPURHHZSA-O
MW262.35 g/mol
LogP1.38
Rot. Bonds3

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

(1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57076285) has the molecular formula C11H20NO4S+ and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57076285
Molecular FormulaC11H20NO4S+
Molecular Weight262.35 g/mol
Exact Mass262.11
IUPAC Name(1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C1
InChIInChI=1S/C11H19NO4S/c1-7(6-17)10(13)12(11(14)15)5-9(16-3)4-8(12)2/h7-9H,4-6H2,1-3H3,(H-,14,15,17)/p+1/t7?,8-,9-,12-/m1/s1
InChIKeySHYMVWBCEVECDC-ZRPURHHZSA-O
XLogP1.38
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.38
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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Related Compounds

(1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57245058
(4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid
CID 91552845
(1S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56607552
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
CID 57303754
(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 66741945
1-(3-methoxycyclobutyl)-3-methylbutan-2-one
CID 159895021
(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57322446
(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 22819396
(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate
CID 107770067
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013
3-(ethylamino)-1-(4-methoxy-2-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 114220970
(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57076285) is (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CO[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C1.
What is the InChIKey of (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is SHYMVWBCEVECDC-ZRPURHHZSA-O. The full InChI is InChI=1S/C11H19NO4S/c1-7(6-17)10(13)12(11(14)15)5-9(16-3)4-8(12)2/h7-9H,4-6H2,1-3H3,(H-,14,15,17)/p+1/t7?,8-,9-,12-/m1/s1.
What are the key properties of (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57076285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).