(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C17H18N2O6 — CID 125148807

IUPAC(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)C1
InChIInChI=1S/C17H18N2O6/c20-15-5-11(16(21)18-4-3-10(7-18)17(22)23)8-19(15)12-1-2-13-14(6-12)25-9-24-13/h1-2,6,10-11H,3-5,7-9H2,(H,22,23)/t10-,11+/m0/s1
InChIKeyNVDAQOYZDGDOHO-WDEREUQCSA-N
MW346.34 g/mol
LogP0.70
Rot. Bonds3

About (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 125148807) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID125148807
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)C1
InChIInChI=1S/C17H18N2O6/c20-15-5-11(16(21)18-4-3-10(7-18)17(22)23)8-19(15)12-1-2-13-14(6-12)25-9-24-13/h1-2,6,10-11H,3-5,7-9H2,(H,22,23)/t10-,11+/m0/s1
InChIKeyNVDAQOYZDGDOHO-WDEREUQCSA-N
XLogP0.70
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(4R)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-2-one
CID 30841472
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55917098
N-(1,3-benzodioxol-5-yl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118777
1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
N-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 43057084
1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 125148807) is (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)C1.
What is the InChIKey of (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NVDAQOYZDGDOHO-WDEREUQCSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-15-5-11(16(21)18-4-3-10(7-18)17(22)23)8-19(15)12-1-2-13-14(6-12)25-9-24-13/h1-2,6,10-11H,3-5,7-9H2,(H,22,23)/t10-,11+/m0/s1.
What are the key properties of (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).