2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid

C23H25ClN3O6+ — CID 166021702

IUPAC2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid
SMILESCN(C(=O)OC[n+]1cccc(C(=O)NCC(=O)O)c1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H24ClN3O6/c1-26(23(11-5-4-10-19(23)28)17-8-2-3-9-18(17)24)22(32)33-15-27-12-6-7-16(14-27)21(31)25-13-20(29)30/h2-3,6-9,12,14H,4-5,10-11,13,15H2,1H3,(H-,25,29,30,31)/p+1
InChIKeyMZFWSZRDBXFTEJ-UHFFFAOYSA-O
MW474.92 g/mol
LogP2.51
Rot. Bonds7

About 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid

2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid (PubChem CID 166021702) has the molecular formula C23H25ClN3O6+ and a molecular weight of 474.92 g/mol. Its IUPAC name is 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid
PubChem CID166021702
Molecular FormulaC23H25ClN3O6+
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Name2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid
SMILESCN(C(=O)OC[n+]1cccc(C(=O)NCC(=O)O)c1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H24ClN3O6/c1-26(23(11-5-4-10-19(23)28)17-8-2-3-9-18(17)24)22(32)33-15-27-12-6-7-16(14-27)21(31)25-13-20(29)30/h2-3,6-9,12,14H,4-5,10-11,13,15H2,1H3,(H-,25,29,30,31)/p+1
InChIKeyMZFWSZRDBXFTEJ-UHFFFAOYSA-O
XLogP2.51
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid (CID 166021702) is 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid is CN(C(=O)OC[n+]1cccc(C(=O)NCC(=O)O)c1)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid?
The InChIKey is MZFWSZRDBXFTEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24ClN3O6/c1-26(23(11-5-4-10-19(23)28)17-8-2-3-9-18(17)24)22(32)33-15-27-12-6-7-16(14-27)21(31)25-13-20(29)30/h2-3,6-9,12,14H,4-5,10-11,13,15H2,1H3,(H-,25,29,30,31)/p+1.
What are the key properties of 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid?
2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid has a molecular weight of 474.92 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 166021702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).