4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid

C23H28N2O8S — CID 70036609

IUPAC4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid
SMILESCOCCOC(=O)C1(N(c2ccc(-c3ccc(OC)cc3)cc2)S(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C23H28N2O8S/c1-31-15-16-33-21(26)23(11-13-24(14-12-23)22(27)28)25(34(29)30)19-7-3-17(4-8-19)18-5-9-20(32-2)10-6-18/h3-10H,11-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyUFRGBGWYHMYHTB-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.01
Rot. Bonds9

About 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid

4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid (PubChem CID 70036609) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid
PubChem CID70036609
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid
SMILESCOCCOC(=O)C1(N(c2ccc(-c3ccc(OC)cc3)cc2)S(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C23H28N2O8S/c1-31-15-16-33-21(26)23(11-13-24(14-12-23)22(27)28)25(34(29)30)19-7-3-17(4-8-19)18-5-9-20(32-2)10-6-18/h3-10H,11-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyUFRGBGWYHMYHTB-UHFFFAOYSA-N
XLogP3.01
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid (CID 70036609) is 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid is COCCOC(=O)C1(N(c2ccc(-c3ccc(OC)cc3)cc2)S(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid?
The InChIKey is UFRGBGWYHMYHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-31-15-16-33-21(26)23(11-13-24(14-12-23)22(27)28)25(34(29)30)19-7-3-17(4-8-19)18-5-9-20(32-2)10-6-18/h3-10H,11-16H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid?
4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid has a molecular weight of 492.55 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 70036609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).