(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

C20H25N3O4 — CID 70728289

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCn1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)C2)c1C
InChIInChI=1S/C20H25N3O4/c1-3-6-23-13(2)15(8-21-23)9-22-10-16(17(11-22)20(24)25)14-4-5-18-19(7-14)27-12-26-18/h4-5,7-8,16-17H,3,6,9-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyKKZDUMRJNQMOGM-DLBZAZTESA-N
MW371.44 g/mol
LogP2.63
Rot. Bonds6

About (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70728289) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID70728289
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCn1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)C2)c1C
InChIInChI=1S/C20H25N3O4/c1-3-6-23-13(2)15(8-21-23)9-22-10-16(17(11-22)20(24)25)14-4-5-18-19(7-14)27-12-26-18/h4-5,7-8,16-17H,3,6,9-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyKKZDUMRJNQMOGM-DLBZAZTESA-N
XLogP2.63
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70778021
(3R,4S)-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 165423805
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 133135143
3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
CID 74778502
(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097
(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133128523
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 133122245
(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,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70778734
4-(1,3-benzodioxol-5-yl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78081540
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70728289) is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is CCCn1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)C2)c1C.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KKZDUMRJNQMOGM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-6-23-13(2)15(8-21-23)9-22-10-16(17(11-22)20(24)25)14-4-5-18-19(7-14)27-12-26-18/h4-5,7-8,16-17H,3,6,9-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70728289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).