(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid

C13H11NO4 — CID 172878120

IUPAC(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid
SMILESO=C(O)[C@H](C1CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c15-11-8-3-1-2-4-9(8)12(16)14(11)10(13(17)18)7-5-6-7/h1-4,7,10H,5-6H2,(H,17,18)/t10-/m0/s1
InChIKeyXRFVCJSZYHBAJP-JTQLQIEISA-N
MW245.23 g/mol
LogP1.15
Rot. Bonds3

About (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid

(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid (PubChem CID 172878120) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid
PubChem CID172878120
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid
SMILESO=C(O)[C@H](C1CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c15-11-8-3-1-2-4-9(8)12(16)14(11)10(13(17)18)7-5-6-7/h1-4,7,10H,5-6H2,(H,17,18)/t10-/m0/s1
InChIKeyXRFVCJSZYHBAJP-JTQLQIEISA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
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 (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid?
The IUPAC name of (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid (CID 172878120) is (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid.
What is the SMILES notation for (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid?
The canonical SMILES for (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid is O=C(O)[C@H](C1CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid?
The InChIKey is XRFVCJSZYHBAJP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11NO4/c15-11-8-3-1-2-4-9(8)12(16)14(11)10(13(17)18)7-5-6-7/h1-4,7,10H,5-6H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid?
(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid has a molecular weight of 245.23 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid is sourced from PubChem (CID 172878120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).