(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid

C17H21NO7 — CID 133132846

IUPAC(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCOCCOCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21NO7/c1-22-4-5-23-9-16(19)18-7-12(13(8-18)17(20)21)11-2-3-14-15(6-11)25-10-24-14/h2-3,6,12-13H,4-5,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeySPOFBVGTSVIUOW-OLZOCXBDSA-N
MW351.36 g/mol
LogP0.70
Rot. Bonds7

About (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 133132846) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID133132846
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCOCCOCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21NO7/c1-22-4-5-23-9-16(19)18-7-12(13(8-18)17(20)21)11-2-3-14-15(6-11)25-10-24-14/h2-3,6,12-13H,4-5,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeySPOFBVGTSVIUOW-OLZOCXBDSA-N
XLogP0.70
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 70712951
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70714009
4-(1,3-benzodioxol-5-yl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78081540
(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133113491
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 70728854
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133134948
(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 67690603
(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid
CID 70737624
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 133135143

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 133132846) is (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid is COCCOCC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SPOFBVGTSVIUOW-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21NO7/c1-22-4-5-23-9-16(19)18-7-12(13(8-18)17(20)21)11-2-3-14-15(6-11)25-10-24-14/h2-3,6,12-13H,4-5,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133132846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).