(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide

C18H22N2O5 — CID 124826012

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)[C@H]1CCCO1
InChIInChI=1S/C18H22N2O5/c1-11(14-3-2-6-23-14)19-18(22)12-7-17(21)20(9-12)13-4-5-15-16(8-13)25-10-24-15/h4-5,8,11-12,14H,2-3,6-7,9-10H2,1H3,(H,19,22)/t11-,12-,14+/m0/s1
InChIKeyXSYDHIHXBBTPAD-SGMGOOAPSA-N
MW346.38 g/mol
LogP1.45
Rot. Bonds4

About (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 124826012) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID124826012
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)[C@H]1CCCO1
InChIInChI=1S/C18H22N2O5/c1-11(14-3-2-6-23-14)19-18(22)12-7-17(21)20(9-12)13-4-5-15-16(8-13)25-10-24-15/h4-5,8,11-12,14H,2-3,6-7,9-10H2,1H3,(H,19,22)/t11-,12-,14+/m0/s1
InChIKeyXSYDHIHXBBTPAD-SGMGOOAPSA-N
XLogP1.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7554788
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41102116
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55864405
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41076575
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4906200
2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid
CID 108791296
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide (CID 124826012) is (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)[C@H]1CCCO1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is XSYDHIHXBBTPAD-SGMGOOAPSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(14-3-2-6-23-14)19-18(22)12-7-17(21)20(9-12)13-4-5-15-16(8-13)25-10-24-15/h4-5,8,11-12,14H,2-3,6-7,9-10H2,1H3,(H,19,22)/t11-,12-,14+/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide?
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 346.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 124826012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).