1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea

C17H23N3O5 — CID 7552173

IUPAC1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESCC(C)(CO)NC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H23N3O5/c1-17(2,10-21)19-16(23)18-11-7-15(22)20(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,11,21H,5-7,9-10H2,1-2H3,(H2,18,19,23)/t11-/m0/s1
InChIKeyFPMZNTBFDUNFOS-NSHDSACASA-N
MW349.39 g/mol
LogP0.63
Rot. Bonds4

About 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea (PubChem CID 7552173) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
PubChem CID7552173
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESCC(C)(CO)NC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H23N3O5/c1-17(2,10-21)19-16(23)18-11-7-15(22)20(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,11,21H,5-7,9-10H2,1-2H3,(H2,18,19,23)/t11-/m0/s1
InChIKeyFPMZNTBFDUNFOS-NSHDSACASA-N
XLogP0.63
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552143
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-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 7548835
1-(1-hydroxy-2-methylpropan-2-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513340
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-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
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-(3,4-dimethylphenyl)urea
CID 7244326
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 7552255
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 16819963

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The IUPAC name of 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) is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea is CC(C)(CO)NC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The InChIKey is FPMZNTBFDUNFOS-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,10-21)19-16(23)18-11-7-15(22)20(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,11,21H,5-7,9-10H2,1-2H3,(H2,18,19,23)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea has a molecular weight of 349.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea is sourced from PubChem (CID 7552173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).