tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate

C20H28N2O5 — CID 71647743

IUPACtert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-8-7-14(13-22)12-21(4)18(23)15-5-6-16-17(11-15)26-10-9-25-16/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyAPAXXNBAZZSRLL-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71647743) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID71647743
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-8-7-14(13-22)12-21(4)18(23)15-5-6-16-17(11-15)26-10-9-25-16/h5-6,11,14H,7-10,12-13H2,1-4H3
InChIKeyAPAXXNBAZZSRLL-UHFFFAOYSA-N
XLogP2.79
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167557
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
N-methyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 71642366
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880
tert-butyl 3-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66563919
tert-butyl 3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647741
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552158
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate (CID 71647743) is tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is APAXXNBAZZSRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-8-7-14(13-22)12-21(4)18(23)15-5-6-16-17(11-15)26-10-9-25-16/h5-6,11,14H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71647743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).