(2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C15H24NO4S+ — CID 57222954

IUPAC(2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC1CCCCC1C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C15H23NO4S/c1-10-6-5-9-16(10,15(19)20)14(18)12-7-3-4-8-13(12)21-11(2)17/h10,12-13H,3-9H2,1-2H3/p+1/t10-,12?,13?,16?/m1/s1
InChIKeyDYLYVLKDQDHHFA-ZJMBPCIDSA-O
MW314.43 g/mol
LogP3.03
Rot. Bonds2

About (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57222954) has the molecular formula C15H24NO4S+ and a molecular weight of 314.43 g/mol. Its IUPAC name is (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57222954
Molecular FormulaC15H24NO4S+
Molecular Weight314.43 g/mol
Exact Mass314.14
IUPAC Name(2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC1CCCCC1C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C15H23NO4S/c1-10-6-5-9-16(10,15(19)20)14(18)12-7-3-4-8-13(12)21-11(2)17/h10,12-13H,3-9H2,1-2H3/p+1/t10-,12?,13?,16?/m1/s1
InChIKeyDYLYVLKDQDHHFA-ZJMBPCIDSA-O
XLogP3.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 54400489
(2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56608418
(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57011992
(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57061431
(2R)-2-methyl-1-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57066384
(2R)-1-[2-(acetylsulfanylmethyl)-6-methyl-5-oxoheptanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57161563
(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57168146
(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230273
(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57249344
3-(Cyclohexanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 24715121
2-Cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728697
2-Tert-butyl-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729007

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57222954) is (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SC1CCCCC1C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DYLYVLKDQDHHFA-ZJMBPCIDSA-O. The full InChI is InChI=1S/C15H23NO4S/c1-10-6-5-9-16(10,15(19)20)14(18)12-7-3-4-8-13(12)21-11(2)17/h10,12-13H,3-9H2,1-2H3/p+1/t10-,12?,13?,16?/m1/s1.
What are the key properties of (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57222954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).