ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate

C28H33NO6 — CID 138966011

IUPACethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@H]1[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C28H33NO6/c1-4-31-22(30)16-15-21-23(29(21)17-19-11-7-5-8-12-19)24-25(32-18-20-13-9-6-10-14-20)26-27(33-24)35-28(2,3)34-26/h5-16,21,23-27H,4,17-18H2,1-3H3/t21-,23+,24-,25+,26-,27-,29?/m1/s1
InChIKeyAKTIVHSBINKUOE-IUQWNBRFSA-N
MW479.57 g/mol
LogP3.82
Rot. Bonds9

About ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate

ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate (PubChem CID 138966011) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate
PubChem CID138966011
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Nameethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@H]1[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C28H33NO6/c1-4-31-22(30)16-15-21-23(29(21)17-19-11-7-5-8-12-19)24-25(32-18-20-13-9-6-10-14-20)26-27(33-24)35-28(2,3)34-26/h5-16,21,23-27H,4,17-18H2,1-3H3/t21-,23+,24-,25+,26-,27-,29?/m1/s1
InChIKeyAKTIVHSBINKUOE-IUQWNBRFSA-N
XLogP3.82
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate with MolForge

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Related Compounds

Idoazeridine
CID 11503381
(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 102183814
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819
(5s,6r,8r,9r)-1-Benzyl-6-[3-(benzyl-oxy)propyl]-2-oxo-3,7-dioxa-1-azaspiro[4.4] nonane-8,9-diyl diacetate
CID 129734273
(5s,6r,8s,9r)-1-Benzyl-6-[3-(benzyl-oxy)propyl]-2-oxo-3,7-dioxa-1-azaspiro[4.4] nonane-8,9-diyl diacetate
CID 129734288
(2'S,3aR,5R,6R,6aR)-1'-benzyl-2,2,2'-trimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 134845130
[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 134845131
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
CID 134851520
ethyl (2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridine-2-carboxylate
CID 134884073
ethyl (4S,5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(benzylamino)-4-hydroxypent-2-enoate
CID 138966012
(2S,3R,4R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-phenylmethoxypyrrolidine
CID 11749871
benzyl N-[(2S)-1-[(3aS,4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-4-en-2-yl]-N-benzylcarbamate
CID 89534620

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate (CID 138966011) is ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate is CCOC(=O)C=C[C@@H]1[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate?
The InChIKey is AKTIVHSBINKUOE-IUQWNBRFSA-N. The full InChI is InChI=1S/C28H33NO6/c1-4-31-22(30)16-15-21-23(29(21)17-19-11-7-5-8-12-19)24-25(32-18-20-13-9-6-10-14-20)26-27(33-24)35-28(2,3)34-26/h5-16,21,23-27H,4,17-18H2,1-3H3/t21-,23+,24-,25+,26-,27-,29?/m1/s1.
What are the key properties of ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate?
ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate has a molecular weight of 479.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 138966011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).