(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid

C16H17NO4 — CID 1478111

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid
SMILESCc1ccc(C)n1[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13(8-16(18)19)12-5-6-14-15(7-12)21-9-20-14/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeySBOQSCPRBVKOEJ-ZDUSSCGKSA-N
MW287.32 g/mol
LogP2.90
Rot. Bonds4

About (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid (PubChem CID 1478111) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid
PubChem CID1478111
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid
SMILESCc1ccc(C)n1[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13(8-16(18)19)12-5-6-14-15(7-12)21-9-20-14/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeySBOQSCPRBVKOEJ-ZDUSSCGKSA-N
XLogP2.90
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid (CID 1478111) is (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid is Cc1ccc(C)n1[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid?
The InChIKey is SBOQSCPRBVKOEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13(8-16(18)19)12-5-6-14-15(7-12)21-9-20-14/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)propanoic acid is sourced from PubChem (CID 1478111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).