1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea

C20H29N4O4+ — CID 7552318

IUPAC1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea
SMILESCC[NH+]1CCC[C@H]1CNC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H28N4O4/c1-2-23-7-3-4-16(23)12-21-20(26)22-14-10-19(25)24(13-14)15-5-6-17-18(11-15)28-9-8-27-17/h5-6,11,14,16H,2-4,7-10,12-13H2,1H3,(H2,21,22,26)/p+1/t14-,16+/m1/s1
InChIKeyPGOQQYNDPXOZAN-ZBFHGGJFSA-O
MW389.48 g/mol
LogP-0.07
Rot. Bonds5

About 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea (PubChem CID 7552318) has the molecular formula C20H29N4O4+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea
PubChem CID7552318
Molecular FormulaC20H29N4O4+
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC Name1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea
SMILESCC[NH+]1CCC[C@H]1CNC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H28N4O4/c1-2-23-7-3-4-16(23)12-21-20(26)22-14-10-19(25)24(13-14)15-5-6-17-18(11-15)28-9-8-27-17/h5-6,11,14,16H,2-4,7-10,12-13H2,1H3,(H2,21,22,26)/p+1/t14-,16+/m1/s1
InChIKeyPGOQQYNDPXOZAN-ZBFHGGJFSA-O
XLogP-0.07
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea with MolForge

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Related Compounds

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 7244288
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 7552158
1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552143
3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
CID 7552335
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7216038
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 7552164
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 7552173
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 43971265
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-propan-2-yloxypropyl)urea
CID 7552153
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea?
The IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea (CID 7552318) is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea?
The canonical SMILES for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea is CC[NH+]1CCC[C@H]1CNC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea?
The InChIKey is PGOQQYNDPXOZAN-ZBFHGGJFSA-O. The full InChI is InChI=1S/C20H28N4O4/c1-2-23-7-3-4-16(23)12-21-20(26)22-14-10-19(25)24(13-14)15-5-6-17-18(11-15)28-9-8-27-17/h5-6,11,14,16H,2-4,7-10,12-13H2,1H3,(H2,21,22,26)/p+1/t14-,16+/m1/s1.
What are the key properties of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea?
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea has a molecular weight of 389.48 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea is sourced from PubChem (CID 7552318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).