(1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

C17H16Cl2N2O6 — CID 170692748

IUPAC(1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1C=C[C@H](NC(=O)C2(C(=O)Nc3cc(Cl)cc(Cl)c3)COCO2)C1
InChIInChI=1S/C17H16Cl2N2O6/c18-10-4-11(19)6-13(5-10)21-16(25)17(7-26-8-27-17)15(24)20-12-2-1-9(3-12)14(22)23/h1-2,4-6,9,12H,3,7-8H2,(H,20,24)(H,21,25)(H,22,23)/t9-,12+,17?/m1/s1
InChIKeyCGBRLKZQJXCXCC-REAMZROGSA-N
MW415.23 g/mol
LogP1.82
Rot. Bonds5

About (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

(1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 170692748) has the molecular formula C17H16Cl2N2O6 and a molecular weight of 415.23 g/mol. Its IUPAC name is (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID170692748
Molecular FormulaC17H16Cl2N2O6
Molecular Weight415.23 g/mol
Exact Mass414.04
IUPAC Name(1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1C=C[C@H](NC(=O)C2(C(=O)Nc3cc(Cl)cc(Cl)c3)COCO2)C1
InChIInChI=1S/C17H16Cl2N2O6/c18-10-4-11(19)6-13(5-10)21-16(25)17(7-26-8-27-17)15(24)20-12-2-1-9(3-12)14(22)23/h1-2,4-6,9,12H,3,7-8H2,(H,20,24)(H,21,25)(H,22,23)/t9-,12+,17?/m1/s1
InChIKeyCGBRLKZQJXCXCC-REAMZROGSA-N
XLogP1.82
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 170692748) is (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)[C@@H]1C=C[C@H](NC(=O)C2(C(=O)Nc3cc(Cl)cc(Cl)c3)COCO2)C1.
What is the InChIKey of (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is CGBRLKZQJXCXCC-REAMZROGSA-N. The full InChI is InChI=1S/C17H16Cl2N2O6/c18-10-4-11(19)6-13(5-10)21-16(25)17(7-26-8-27-17)15(24)20-12-2-1-9(3-12)14(22)23/h1-2,4-6,9,12H,3,7-8H2,(H,20,24)(H,21,25)(H,22,23)/t9-,12+,17?/m1/s1.
What are the key properties of (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
(1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 415.23 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[[4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 170692748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).