(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H22N2O3S — CID 104874921

IUPAC(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCSCCC(C)NC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-18-8-6-9(2)13-12(17)14-7-4-5-10(14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1
InChIKeyKTSPPTFBUPOSMZ-QVDQXJPCSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds6

About (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 104874921) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID104874921
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCSCCC(C)NC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-18-8-6-9(2)13-12(17)14-7-4-5-10(14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1
InChIKeyKTSPPTFBUPOSMZ-QVDQXJPCSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.78
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

(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63925924
(2S)-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61197461
1-(1-cyclopropylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63996144
(2S)-1-(pentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61187396
(2S)-1-(2-methylpentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54954942
(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54960242
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
(3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95969414
1-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61460902
1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356353
1-(2-methylpentan-3-ylcarbamoyl)piperidine-2-carboxylic acid
CID 54954740

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 104874921) is (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is CCSCCC(C)NC(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KTSPPTFBUPOSMZ-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-18-8-6-9(2)13-12(17)14-7-4-5-10(14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1.
What are the key properties of (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104874921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).