(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C18H22N2O6 — CID 133113491

IUPAC(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)NC(C)(C)C(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H22N2O6/c1-10(21)19-18(2,3)17(24)20-7-12(13(8-20)16(22)23)11-4-5-14-15(6-11)26-9-25-14/h4-6,12-13H,7-9H2,1-3H3,(H,19,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyLMDXEKAGIWSBSQ-OLZOCXBDSA-N
MW362.38 g/mol
LogP0.96
Rot. Bonds4

About (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 133113491) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID133113491
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)NC(C)(C)C(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H22N2O6/c1-10(21)19-18(2,3)17(24)20-7-12(13(8-20)16(22)23)11-4-5-14-15(6-11)26-9-25-14/h4-6,12-13H,7-9H2,1-3H3,(H,19,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyLMDXEKAGIWSBSQ-OLZOCXBDSA-N
XLogP0.96
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
(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-(5-chlorothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 70728854
(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)-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-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727825
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-cyanobenzoyl)pyrrolidine-3-carboxylic acid
CID 70737624
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 133113491) is (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CC(=O)NC(C)(C)C(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is LMDXEKAGIWSBSQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-10(21)19-18(2,3)17(24)20-7-12(13(8-20)16(22)23)11-4-5-14-15(6-11)26-9-25-14/h4-6,12-13H,7-9H2,1-3H3,(H,19,21)(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133113491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).