(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

C16H18N2O4 — CID 95336778

IUPAC(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C16H18N2O4/c19-15-6-4-11(17-15)16(20)18-7-1-2-12(18)10-3-5-13-14(8-10)22-9-21-13/h3,5,8,11-12H,1-2,4,6-7,9H2,(H,17,19)/t11-,12+/m0/s1
InChIKeyAZDOADMNXWFDEH-NWDGAFQWSA-N
MW302.33 g/mol
LogP1.36
Rot. Bonds2

About (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 95336778) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
PubChem CID95336778
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C16H18N2O4/c19-15-6-4-11(17-15)16(20)18-7-1-2-12(18)10-3-5-13-14(8-10)22-9-21-13/h3,5,8,11-12H,1-2,4,6-7,9H2,(H,17,19)/t11-,12+/m0/s1
InChIKeyAZDOADMNXWFDEH-NWDGAFQWSA-N
XLogP1.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]imidazolidin-2-one
CID 97079192
cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125151627
(5R)-5-[(2S)-2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94838688
(5R)-5-[2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 75467126
(2S)-2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxamide
CID 95312949
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049705
2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
CID 126777607
[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 95286366
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51114930
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (CID 95336778) is (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one is O=C1CC[C@@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)N1.
What is the InChIKey of (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is AZDOADMNXWFDEH-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-15-6-4-11(17-15)16(20)18-7-1-2-12(18)10-3-5-13-14(8-10)22-9-21-13/h3,5,8,11-12H,1-2,4,6-7,9H2,(H,17,19)/t11-,12+/m0/s1.
What are the key properties of (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 302.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 95336778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).