1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid

C10H18N2O3S — CID 63958995

IUPAC1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C10H18N2O3S/c1-16-6-2-4-11-10(15)12-5-3-8(7-12)9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyVQAKXHZBHSNDJS-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.86
Rot. Bonds5

About 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid

1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63958995) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID63958995
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C10H18N2O3S/c1-16-6-2-4-11-10(15)12-5-3-8(7-12)9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyVQAKXHZBHSNDJS-UHFFFAOYSA-N
XLogP0.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943
methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate
CID 124595443
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid
CID 113488067
1-(2-piperidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55149905
1-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032084
4-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 111438886
1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid
CID 103252031
2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid
CID 83198070
1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227780

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 63958995) is 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid is CSCCCNC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VQAKXHZBHSNDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-16-6-2-4-11-10(15)12-5-3-8(7-12)9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63958995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).