(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid

C13H13NO5 — CID 138684601

IUPAC(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C13H13NO5/c15-11-6-8(13(16)17)12(14-11)7-1-2-9-10(5-7)19-4-3-18-9/h1-2,5,8,12H,3-4,6H2,(H,14,15)(H,16,17)/t8-,12+/m0/s1
InChIKeyYGVWQTBWQXSIHM-QPUJVOFHSA-N
MW263.25 g/mol
LogP0.72
Rot. Bonds2

About (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid

(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 138684601) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID138684601
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C13H13NO5/c15-11-6-8(13(16)17)12(14-11)7-1-2-9-10(5-7)19-4-3-18-9/h1-2,5,8,12H,3-4,6H2,(H,14,15)(H,16,17)/t8-,12+/m0/s1
InChIKeyYGVWQTBWQXSIHM-QPUJVOFHSA-N
XLogP0.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 95450321
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
CID 95166968
5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 82158646
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
CID 81008996
(2S,3S)-2-(2-methoxy-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 96899124
3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 82082678
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid
CID 167777556
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2,5-dione
CID 82622892
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 138684601) is (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCCO3)N1.
What is the InChIKey of (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YGVWQTBWQXSIHM-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H13NO5/c15-11-6-8(13(16)17)12(14-11)7-1-2-9-10(5-7)19-4-3-18-9/h1-2,5,8,12H,3-4,6H2,(H,14,15)(H,16,17)/t8-,12+/m0/s1.
What are the key properties of (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138684601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).