3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate

C10H17NO3S — CID 88771059

IUPAC3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCC(S)CC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C10H17NO3S/c1-2-7(15)6-9(12)14-10(13)8-4-3-5-11-8/h7-8,11,15H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyNZGPGDITHFTYNK-MQWKRIRWSA-N
MW231.32 g/mol
LogP0.91
Rot. Bonds4

About 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate

3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 88771059) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
PubChem CID88771059
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCC(S)CC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C10H17NO3S/c1-2-7(15)6-9(12)14-10(13)8-4-3-5-11-8/h7-8,11,15H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyNZGPGDITHFTYNK-MQWKRIRWSA-N
XLogP0.91
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
CID 88797327
3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
CID 88795787
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
ethylcarbamoyl (2S)-pyrrolidine-2-carboperoxoate
CID 140558917
[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88785818
2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate
CID 175823101
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782883

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate (CID 88771059) is 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate is CCC(S)CC(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is NZGPGDITHFTYNK-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-2-7(15)6-9(12)14-10(13)8-4-3-5-11-8/h7-8,11,15H,2-6H2,1H3/t7?,8-/m0/s1.
What are the key properties of 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate?
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 231.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88771059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).