[(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate

C18H21NO6 — CID 95571615

IUPAC[(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OC[C@H]1CCCCO1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21NO6/c20-17-7-12(18(21)23-10-14-3-1-2-6-22-14)9-19(17)13-4-5-15-16(8-13)25-11-24-15/h4-5,8,12,14H,1-3,6-7,9-11H2/t12-,14-/m1/s1
InChIKeyQKZTXCJCZBBEHW-TZMCWYRMSA-N
MW347.37 g/mol
LogP1.88
Rot. Bonds4

About [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate

[(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 95571615) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID95571615
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name[(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OC[C@H]1CCCCO1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21NO6/c20-17-7-12(18(21)23-10-14-3-1-2-6-22-14)9-19(17)13-4-5-15-16(8-13)25-11-24-15/h4-5,8,12,14H,1-3,6-7,9-11H2/t12-,14-/m1/s1
InChIKeyQKZTXCJCZBBEHW-TZMCWYRMSA-N
XLogP1.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841
(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8961518
(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 31860794
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide
CID 124826012
(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate (CID 95571615) is [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate is O=C(OC[C@H]1CCCCO1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QKZTXCJCZBBEHW-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H21NO6/c20-17-7-12(18(21)23-10-14-3-1-2-6-22-14)9-19(17)13-4-5-15-16(8-13)25-11-24-15/h4-5,8,12,14H,1-3,6-7,9-11H2/t12-,14-/m1/s1.
What are the key properties of [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate?
[(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 95571615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).