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

C16H28NO3S+ — CID 57209329

IUPAC(1S,4R)-4-cyclohexyl-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](C2CCCCC2)CC1C
InChIInChI=1S/C16H27NO3S/c1-11(10-21)15(18)17(16(19)20)9-14(8-12(17)2)13-6-4-3-5-7-13/h11-14H,3-10H2,1-2H3,(H-,19,20,21)/p+1/t11?,12?,14-,17-/m0/s1
InChIKeyGGBHAIHDVFNCOR-NXDIHJKXSA-O
MW314.47 g/mol
LogP3.56
Rot. Bonds3

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

(1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57209329) has the molecular formula C16H28NO3S+ and a molecular weight of 314.47 g/mol. Its IUPAC name is (1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57209329
Molecular FormulaC16H28NO3S+
Molecular Weight314.47 g/mol
Exact Mass314.18
IUPAC Name(1S,4R)-4-cyclohexyl-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](C2CCCCC2)CC1C
InChIInChI=1S/C16H27NO3S/c1-11(10-21)15(18)17(16(19)20)9-14(8-12(17)2)13-6-4-3-5-7-13/h11-14H,3-10H2,1-2H3,(H-,19,20,21)/p+1/t11?,12?,14-,17-/m0/s1
InChIKeyGGBHAIHDVFNCOR-NXDIHJKXSA-O
XLogP3.56
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57209329) is (1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-cyclohexyl-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](C2CCCCC2)CC1C.
What is the InChIKey of (1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is GGBHAIHDVFNCOR-NXDIHJKXSA-O. The full InChI is InChI=1S/C16H27NO3S/c1-11(10-21)15(18)17(16(19)20)9-14(8-12(17)2)13-6-4-3-5-7-13/h11-14H,3-10H2,1-2H3,(H-,19,20,21)/p+1/t11?,12?,14-,17-/m0/s1.
What are the key properties of (1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 314.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57209329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).