3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid

C14H13Cl2NO4 — CID 11088812

IUPAC3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)NC1=O
InChIInChI=1S/C14H13Cl2NO4/c15-9-2-1-8(7-10(9)16)14(6-4-12(19)20)5-3-11(18)17-13(14)21/h1-2,7H,3-6H2,(H,19,20)(H,17,18,21)/t14-/m0/s1
InChIKeyHXMKDQGJBDSOIM-AWEZNQCLSA-N
MW330.17 g/mol
LogP2.53
Rot. Bonds4

About 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid

3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid (PubChem CID 11088812) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid
PubChem CID11088812
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)NC1=O
InChIInChI=1S/C14H13Cl2NO4/c15-9-2-1-8(7-10(9)16)14(6-4-12(19)20)5-3-11(18)17-13(14)21/h1-2,7H,3-6H2,(H,19,20)(H,17,18,21)/t14-/m0/s1
InChIKeyHXMKDQGJBDSOIM-AWEZNQCLSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid (CID 11088812) is 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid is O=C(O)CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)NC1=O.
What is the InChIKey of 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid?
The InChIKey is HXMKDQGJBDSOIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c15-9-2-1-8(7-10(9)16)14(6-4-12(19)20)5-3-11(18)17-13(14)21/h1-2,7H,3-6H2,(H,19,20)(H,17,18,21)/t14-/m0/s1.
What are the key properties of 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid?
3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid has a molecular weight of 330.17 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid is sourced from PubChem (CID 11088812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).