[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate

C25H31N3O5 — CID 129295825

IUPAC[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate
SMILESCC(=O)O[C@H](c1ccc2c(c1)OCCO2)C(CN1CCCC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C25H31N3O5/c1-18(29)33-24(20-9-10-22-23(15-20)32-14-13-31-22)21(17-28-11-5-6-12-28)27-25(30)26-16-19-7-3-2-4-8-19/h2-4,7-10,15,21,24H,5-6,11-14,16-17H2,1H3,(H2,26,27,30)/t21?,24-/m1/s1
InChIKeyDDTRDTAUCYTDGF-MQNHUJCZSA-N
MW453.54 g/mol
LogP3.03
Rot. Bonds8

About [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate

[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate (PubChem CID 129295825) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate.

Molecular Properties

Compound Name[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate
PubChem CID129295825
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate
SMILESCC(=O)O[C@H](c1ccc2c(c1)OCCO2)C(CN1CCCC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C25H31N3O5/c1-18(29)33-24(20-9-10-22-23(15-20)32-14-13-31-22)21(17-28-11-5-6-12-28)27-25(30)26-16-19-7-3-2-4-8-19/h2-4,7-10,15,21,24H,5-6,11-14,16-17H2,1H3,(H2,26,27,30)/t21?,24-/m1/s1
InChIKeyDDTRDTAUCYTDGF-MQNHUJCZSA-N
XLogP3.03
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
CID 25262258
1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea
CID 46194691
2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
[(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite
CID 134565544
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 70249423
N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 174085323
1-benzyl-3-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 51727871
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide
CID 67302811
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
CID 153357467
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-benzyl-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]urea
CID 110371399

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate?
The IUPAC name of [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate (CID 129295825) is [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate.
What is the SMILES notation for [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate?
The canonical SMILES for [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate is CC(=O)O[C@H](c1ccc2c(c1)OCCO2)C(CN1CCCC1)NC(=O)NCc1ccccc1.
What is the InChIKey of [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate?
The InChIKey is DDTRDTAUCYTDGF-MQNHUJCZSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-18(29)33-24(20-9-10-22-23(15-20)32-14-13-31-22)21(17-28-11-5-6-12-28)27-25(30)26-16-19-7-3-2-4-8-19/h2-4,7-10,15,21,24H,5-6,11-14,16-17H2,1H3,(H2,26,27,30)/t21?,24-/m1/s1.
What are the key properties of [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate?
[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate has a molecular weight of 453.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate is sourced from PubChem (CID 129295825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).