4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

C13H19NO4S — CID 3064727

IUPAC4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)NC2CCSC2=O)C1
InChIInChI=1S/C13H19NO4S/c1-7-2-3-8(12(16)17)9(6-7)11(15)14-10-4-5-19-13(10)18/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyILZWZCIYXAXFSQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.27
Rot. Bonds3

About 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 3064727) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID3064727
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)NC2CCSC2=O)C1
InChIInChI=1S/C13H19NO4S/c1-7-2-3-8(12(16)17)9(6-7)11(15)14-10-4-5-19-13(10)18/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyILZWZCIYXAXFSQ-UHFFFAOYSA-N
XLogP1.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid
CID 21971711
(2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid
CID 53940224
(2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid
CID 57072983
3-[(1-Carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium
CID 59081218
2-[(2-Oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 70381977
5-Methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 70382287
2,6-Diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid
CID 70403373
(2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid
CID 70403375
4-Methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 139938297
4-Methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 139938298
(2R)-3-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;ethane
CID 141867721
(1S)-2-[(2R)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]cyclopentane-1-carboxylic acid
CID 11718228

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 3064727) is 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(C(=O)NC2CCSC2=O)C1.
What is the InChIKey of 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ILZWZCIYXAXFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-7-2-3-8(12(16)17)9(6-7)11(15)14-10-4-5-19-13(10)18/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3064727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).