(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C14H15NO5 — CID 94032947

IUPAC(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H15NO5/c16-13-6-10(14(17)18)7-15(13)4-3-9-1-2-11-12(5-9)20-8-19-11/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m1/s1
InChIKeyZBZHMLIBVJMQJH-SNVBAGLBSA-N
MW277.28 g/mol
LogP0.89
Rot. Bonds4

About (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94032947) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94032947
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H15NO5/c16-13-6-10(14(17)18)7-15(13)4-3-9-1-2-11-12(5-9)20-8-19-11/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m1/s1
InChIKeyZBZHMLIBVJMQJH-SNVBAGLBSA-N
XLogP0.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51190222
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 17081613
[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676468
1-[2-(furan-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691406
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 86907349
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 168691390
5-oxo-1-(2-quinolin-6-ylethyl)pyrrolidine-3-carboxylic acid
CID 168691392
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
(3R)-5-oxo-1-[2-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 95147392
1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691364

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 94032947) is (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(CCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZBZHMLIBVJMQJH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15NO5/c16-13-6-10(14(17)18)7-15(13)4-3-9-1-2-11-12(5-9)20-8-19-11/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94032947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).