4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C15H21NO6S — CID 167266883

IUPAC4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)CCSC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C15H21NO6S/c17-12-7-11(23-6-5-13(18)19)14(20)16(12)8-9-1-3-10(4-2-9)15(21)22/h9-11H,1-8H2,(H,18,19)(H,21,22)
InChIKeyDDMFOHNMIGIENL-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.21
Rot. Bonds7

About 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 167266883) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID167266883
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)CCSC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C15H21NO6S/c17-12-7-11(23-6-5-13(18)19)14(20)16(12)8-9-1-3-10(4-2-9)15(21)22/h9-11H,1-8H2,(H,18,19)(H,21,22)
InChIKeyDDMFOHNMIGIENL-UHFFFAOYSA-N
XLogP1.21
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 167266883) is 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)CCSC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DDMFOHNMIGIENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c17-12-7-11(23-6-5-13(18)19)14(20)16(12)8-9-1-3-10(4-2-9)15(21)22/h9-11H,1-8H2,(H,18,19)(H,21,22).
What are the key properties of 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167266883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).