1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid

C18H23N3O8S — CID 3510892

IUPAC1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N3O8S/c22-17(23)12-3-7-19(8-4-12)15-2-1-14(11-16(15)21(26)27)30(28,29)20-9-5-13(6-10-20)18(24)25/h1-2,11-13H,3-10H2,(H,22,23)(H,24,25)
InChIKeyAJUVQRROUJUTNM-UHFFFAOYSA-N
MW441.46 g/mol
LogP1.38
Rot. Bonds6

About 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid

1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid (PubChem CID 3510892) has the molecular formula C18H23N3O8S and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid
PubChem CID3510892
Molecular FormulaC18H23N3O8S
Molecular Weight441.46 g/mol
Exact Mass441.12
IUPAC Name1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N3O8S/c22-17(23)12-3-7-19(8-4-12)15-2-1-14(11-16(15)21(26)27)30(28,29)20-9-5-13(6-10-20)18(24)25/h1-2,11-13H,3-10H2,(H,22,23)(H,24,25)
InChIKeyAJUVQRROUJUTNM-UHFFFAOYSA-N
XLogP1.38
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid (CID 3510892) is 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid?
The InChIKey is AJUVQRROUJUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O8S/c22-17(23)12-3-7-19(8-4-12)15-2-1-14(11-16(15)21(26)27)30(28,29)20-9-5-13(6-10-20)18(24)25/h1-2,11-13H,3-10H2,(H,22,23)(H,24,25).
What are the key properties of 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid?
1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid has a molecular weight of 441.46 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-carboxypiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3510892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).