(4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid

C15H15Cl2NO4 — CID 10958857

IUPAC(4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid
SMILESN#C[C@@](CCC(=O)O)(CC1OCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO4/c16-11-2-1-10(7-12(11)17)15(9-18,4-3-13(19)20)8-14-21-5-6-22-14/h1-2,7,14H,3-6,8H2,(H,19,20)/t15-/m1/s1
InChIKeyAETKZUABSZFOQG-OAHLLOKOSA-N
MW344.19 g/mol
LogP3.38
Rot. Bonds6

About (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid

(4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid (PubChem CID 10958857) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid
PubChem CID10958857
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name(4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid
SMILESN#C[C@@](CCC(=O)O)(CC1OCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO4/c16-11-2-1-10(7-12(11)17)15(9-18,4-3-13(19)20)8-14-21-5-6-22-14/h1-2,7,14H,3-6,8H2,(H,19,20)/t15-/m1/s1
InChIKeyAETKZUABSZFOQG-OAHLLOKOSA-N
XLogP3.38
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid?
The IUPAC name of (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid (CID 10958857) is (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid?
The canonical SMILES for (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid is N#C[C@@](CCC(=O)O)(CC1OCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid?
The InChIKey is AETKZUABSZFOQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c16-11-2-1-10(7-12(11)17)15(9-18,4-3-13(19)20)8-14-21-5-6-22-14/h1-2,7,14H,3-6,8H2,(H,19,20)/t15-/m1/s1.
What are the key properties of (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid?
(4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid has a molecular weight of 344.19 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyano-4-(3,4-dichlorophenyl)-5-(1,3-dioxolan-2-yl)pentanoic acid is sourced from PubChem (CID 10958857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).