ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate

C22H31NO6 — CID 23250114

IUPACethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CC(=O)OCC)N1Cc1ccccc1
InChIInChI=1S/C22H31NO6/c1-5-26-18(24)12-16-20-21(29-22(3,4)28-20)17(13-19(25)27-6-2)23(16)14-15-10-8-7-9-11-15/h7-11,16-17,20-21H,5-6,12-14H2,1-4H3/t16-,17-,20-,21+/m1/s1
InChIKeyQMONKATXOXKGMB-DGQTTZFYSA-N
MW405.49 g/mol
LogP2.67
Rot. Bonds8

About ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate

ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate (PubChem CID 23250114) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
PubChem CID23250114
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Nameethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CC(=O)OCC)N1Cc1ccccc1
InChIInChI=1S/C22H31NO6/c1-5-26-18(24)12-16-20-21(29-22(3,4)28-20)17(13-19(25)27-6-2)23(16)14-15-10-8-7-9-11-15/h7-11,16-17,20-21H,5-6,12-14H2,1-4H3/t16-,17-,20-,21+/m1/s1
InChIKeyQMONKATXOXKGMB-DGQTTZFYSA-N
XLogP2.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
(4S)-3-[(4S,5S)-2-oxo-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10710572
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
(3R,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-1,2-oxazolidin-5-one
CID 10935188
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
ethyl (3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 11394855
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate
CID 11738743
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 12113505
tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113506
tert-butyl 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate (CID 23250114) is ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate is CCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CC(=O)OCC)N1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate?
The InChIKey is QMONKATXOXKGMB-DGQTTZFYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-5-26-18(24)12-16-20-21(29-22(3,4)28-20)17(13-19(25)27-6-2)23(16)14-15-10-8-7-9-11-15/h7-11,16-17,20-21H,5-6,12-14H2,1-4H3/t16-,17-,20-,21+/m1/s1.
What are the key properties of ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate?
ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate has a molecular weight of 405.49 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate is sourced from PubChem (CID 23250114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).