(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid

C18H29N2O6S+ — CID 57117409

IUPAC(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N2CCCCC2)C[C@H]1C
InChIInChI=1S/C18H28N2O6S/c1-12(11-27-14(3)21)16(22)20(18(24)25)10-15(9-13(20)2)26-17(23)19-7-5-4-6-8-19/h12-13,15H,4-11H2,1-3H3/p+1/t12?,13-,15+,20-/m1/s1
InChIKeyBOQHFSFZTGGZSX-DJXOEAEQSA-O
MW401.51 g/mol
LogP2.71
Rot. Bonds4

About (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57117409) has the molecular formula C18H29N2O6S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57117409
Molecular FormulaC18H29N2O6S+
Molecular Weight401.51 g/mol
Exact Mass401.17
IUPAC Name(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N2CCCCC2)C[C@H]1C
InChIInChI=1S/C18H28N2O6S/c1-12(11-27-14(3)21)16(22)20(18(24)25)10-15(9-13(20)2)26-17(23)19-7-5-4-6-8-19/h12-13,15H,4-11H2,1-3H3/p+1/t12?,13-,15+,20-/m1/s1
InChIKeyBOQHFSFZTGGZSX-DJXOEAEQSA-O
XLogP2.71
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid (CID 57117409) is (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)N2CCCCC2)C[C@H]1C.
What is the InChIKey of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is BOQHFSFZTGGZSX-DJXOEAEQSA-O. The full InChI is InChI=1S/C18H28N2O6S/c1-12(11-27-14(3)21)16(22)20(18(24)25)10-15(9-13(20)2)26-17(23)19-7-5-4-6-8-19/h12-13,15H,4-11H2,1-3H3/p+1/t12?,13-,15+,20-/m1/s1.
What are the key properties of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(piperidine-1-carbonyloxy)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57117409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).