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

C20H16N2O5 — CID 70737624

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C20H16N2O5/c21-8-12-2-1-3-14(6-12)19(23)22-9-15(16(10-22)20(24)25)13-4-5-17-18(7-13)27-11-26-17/h1-7,15-16H,9-11H2,(H,24,25)/t15-,16+/m0/s1
InChIKeyWXBJWOBBOAGQBK-JKSUJKDBSA-N
MW364.36 g/mol
LogP2.23
Rot. Bonds3

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

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70737624) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID70737624
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C20H16N2O5/c21-8-12-2-1-3-14(6-12)19(23)22-9-15(16(10-22)20(24)25)13-4-5-17-18(7-13)27-11-26-17/h1-7,15-16H,9-11H2,(H,24,25)/t15-,16+/m0/s1
InChIKeyWXBJWOBBOAGQBK-JKSUJKDBSA-N
XLogP2.23
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
(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)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133134948
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 133132846
(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133113491
4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70714009
(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133128523
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 70712951
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid (CID 70737624) is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid is N#Cc1cccc(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-cyanobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WXBJWOBBOAGQBK-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H16N2O5/c21-8-12-2-1-3-14(6-12)19(23)22-9-15(16(10-22)20(24)25)13-4-5-17-18(7-13)27-11-26-17/h1-7,15-16H,9-11H2,(H,24,25)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 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-cyanobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70737624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).