(2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate

C12H16NO3S- — CID 18395234

IUPAC(2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate
SMILESO=C(C(=O)N1CCC[C@H]1C(=O)[S-])C1CCCC1
InChIInChI=1S/C12H17NO3S/c14-10(8-4-1-2-5-8)11(15)13-7-3-6-9(13)12(16)17/h8-9H,1-7H2,(H,16,17)/p-1/t9-/m0/s1
InChIKeyKLDSPAMXZQUHRT-VIFPVBQESA-M
MW254.33 g/mol
LogP0.81
Rot. Bonds3

About (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate

(2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate (PubChem CID 18395234) has the molecular formula C12H16NO3S- and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound Name(2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate
PubChem CID18395234
Molecular FormulaC12H16NO3S-
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name(2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate
SMILESO=C(C(=O)N1CCC[C@H]1C(=O)[S-])C1CCCC1
InChIInChI=1S/C12H17NO3S/c14-10(8-4-1-2-5-8)11(15)13-7-3-6-9(13)12(16)17/h8-9H,1-7H2,(H,16,17)/p-1/t9-/m0/s1
InChIKeyKLDSPAMXZQUHRT-VIFPVBQESA-M
XLogP0.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid
CID 58958728
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
CID 59063523
4-(2-carbamoylpiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991584
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-(2-cyclohexyl-2-oxoacetyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]piperidine-2-carboxamide
CID 87056791
2-cyclododecyl-2-oxoacetic acid
CID 20976833
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate?
The IUPAC name of (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate (CID 18395234) is (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate?
The canonical SMILES for (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate is O=C(C(=O)N1CCC[C@H]1C(=O)[S-])C1CCCC1.
What is the InChIKey of (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate?
The InChIKey is KLDSPAMXZQUHRT-VIFPVBQESA-M. The full InChI is InChI=1S/C12H17NO3S/c14-10(8-4-1-2-5-8)11(15)13-7-3-6-9(13)12(16)17/h8-9H,1-7H2,(H,16,17)/p-1/t9-/m0/s1.
What are the key properties of (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate?
(2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate has a molecular weight of 254.33 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 18395234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).