2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C21H28N2O7 — CID 7569559

IUPAC2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H28N2O7/c1-13(18(24)22-11-14-7-8-16-17(10-14)28-12-27-16)29-19(25)15-6-5-9-23(15)20(26)30-21(2,3)4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,22,24)/t13-,15+/m1/s1
InChIKeyXBEXBKNKFVLMSC-HIFRSBDPSA-N
MW420.46 g/mol
LogP2.36
Rot. Bonds5

About 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 7569559) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID7569559
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H28N2O7/c1-13(18(24)22-11-14-7-8-16-17(10-14)28-12-27-16)29-19(25)15-6-5-9-23(15)20(26)30-21(2,3)4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,22,24)/t13-,15+/m1/s1
InChIKeyXBEXBKNKFVLMSC-HIFRSBDPSA-N
XLogP2.36
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932367
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596825
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2627473

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 7569559) is 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is C[C@@H](OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is XBEXBKNKFVLMSC-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-13(18(24)22-11-14-7-8-16-17(10-14)28-12-27-16)29-19(25)15-6-5-9-23(15)20(26)30-21(2,3)4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,22,24)/t13-,15+/m1/s1.
What are the key properties of 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7569559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).