(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C18H18N2O6 — CID 133134948

IUPAC(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H18N2O6/c1-9-16(10(2)26-19-9)17(21)20-6-12(13(7-20)18(22)23)11-3-4-14-15(5-11)25-8-24-14/h3-5,12-13H,6-8H2,1-2H3,(H,22,23)/t12-,13+/m1/s1
InChIKeySIEXZOYRSGONMZ-OLZOCXBDSA-N
MW358.35 g/mol
LogP1.96
Rot. Bonds3

About (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 133134948) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID133134948
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H18N2O6/c1-9-16(10(2)26-19-9)17(21)20-6-12(13(7-20)18(22)23)11-3-4-14-15(5-11)25-8-24-14/h3-5,12-13H,6-8H2,1-2H3,(H,22,23)/t12-,13+/m1/s1
InChIKeySIEXZOYRSGONMZ-OLZOCXBDSA-N
XLogP1.96
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(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
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 70728854
1,3-benzodioxol-5-yl-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 36869290
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627
(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133113491
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
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 133132846
(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 133134948) is (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid is Cc1noc(C)c1C(=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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SIEXZOYRSGONMZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-9-16(10(2)26-19-9)17(21)20-6-12(13(7-20)18(22)23)11-3-4-14-15(5-11)25-8-24-14/h3-5,12-13H,6-8H2,1-2H3,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 1.96, 3 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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133134948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).