3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid

C13H24N2O3S — CID 113488071

IUPAC3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCCCSC)C1
InChIInChI=1S/C13H24N2O3S/c1-3-13(11(16)17)6-8-15(10-13)12(18)14-7-4-5-9-19-2/h3-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKHRQIFMQWCSLRU-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.03
Rot. Bonds7

About 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 113488071) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID113488071
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCCCSC)C1
InChIInChI=1S/C13H24N2O3S/c1-3-13(11(16)17)6-8-15(10-13)12(18)14-7-4-5-9-19-2/h3-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKHRQIFMQWCSLRU-UHFFFAOYSA-N
XLogP2.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.03
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

3-ethyl-1-(2-methylsulfanylethylcarbamoyl)piperidine-3-carboxylic acid
CID 63960365
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
1-(3-aminopropylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63137242
3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
CID 103090449
1-[3-(methylamino)propylcarbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149331
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
4-ethyl-1-(4-methoxybutylcarbamoyl)piperidine-4-carboxylic acid
CID 63127376
4-ethyl-1-[3-(ethylamino)propylcarbamoyl]piperidine-4-carboxylic acid
CID 63127141
3-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 63959438
3-ethyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114469382
2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113363999

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 113488071) is 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCCCCSC)C1.
What is the InChIKey of 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KHRQIFMQWCSLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-13(11(16)17)6-8-15(10-13)12(18)14-7-4-5-9-19-2/h3-10H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113488071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).