(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid

C20H17NO7 — CID 70787723

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C20H17NO7/c22-18(12-2-1-3-13(6-12)19(23)24)21-8-14(15(9-21)20(25)26)11-4-5-16-17(7-11)28-10-27-16/h1-7,14-15H,8-10H2,(H,23,24)(H,25,26)/t14-,15+/m0/s1
InChIKeyAIGRLNCMHKKBAX-LSDHHAIUSA-N
MW383.36 g/mol
LogP2.05
Rot. Bonds4

About (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70787723) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID70787723
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C20H17NO7/c22-18(12-2-1-3-13(6-12)19(23)24)21-8-14(15(9-21)20(25)26)11-4-5-16-17(7-11)28-10-27-16/h1-7,14-15H,8-10H2,(H,23,24)(H,25,26)/t14-,15+/m0/s1
InChIKeyAIGRLNCMHKKBAX-LSDHHAIUSA-N
XLogP2.05
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid
CID 70737624
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 70728854
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 133122245
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727825
(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133113491
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133134948
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70714009
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950427
(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 133132846
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 70712951

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid (CID 70787723) is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)c1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AIGRLNCMHKKBAX-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H17NO7/c22-18(12-2-1-3-13(6-12)19(23)24)21-8-14(15(9-21)20(25)26)11-4-5-16-17(7-11)28-10-27-16/h1-7,14-15H,8-10H2,(H,23,24)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 383.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70787723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).