tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate

C20H28N2O5 — CID 97167557

IUPACtert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-10-9-14(12-22)11-21(4)18(23)17-13-25-15-7-5-6-8-16(15)26-17/h5-8,14,17H,9-13H2,1-4H3/t14-,17+/m0/s1
InChIKeyUBWZDTYDWANOAA-WMLDXEAASA-N
MW376.45 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97167557) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97167557
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-10-9-14(12-22)11-21(4)18(23)17-13-25-15-7-5-6-8-16(15)26-17/h5-8,14,17H,9-13H2,1-4H3/t14-,17+/m0/s1
InChIKeyUBWZDTYDWANOAA-WMLDXEAASA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647743
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 3-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66563919
tert-butyl N-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-N-methylcarbamate
CID 66570154
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
tert-butyl 3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647741
tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96555875
tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97175371
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552158
tert-butyl (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate (CID 97167557) is tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate is CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UBWZDTYDWANOAA-WMLDXEAASA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-10-9-14(12-22)11-21(4)18(23)17-13-25-15-7-5-6-8-16(15)26-17/h5-8,14,17H,9-13H2,1-4H3/t14-,17+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97167557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).