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

C26H31NO6 — CID 134884073

IUPACethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C26H31NO6/c1-4-29-24(28)20-19(27(20)15-17-11-7-5-8-12-17)21-22(30-16-18-13-9-6-10-14-18)23-25(31-21)33-26(2,3)32-23/h5-14,19-23,25H,4,15-16H2,1-3H3/t19-,20+,21+,22-,23+,25+,27?/m0/s1
InChIKeyBTEBAHHDQUEHFI-CCJHXOPSSA-N
MW453.54 g/mol
LogP3.26
Rot. Bonds8

About 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

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 (PubChem CID 134884073) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID134884073
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C26H31NO6/c1-4-29-24(28)20-19(27(20)15-17-11-7-5-8-12-17)21-22(30-16-18-13-9-6-10-14-18)23-25(31-21)33-26(2,3)32-23/h5-14,19-23,25H,4,15-16H2,1-3H3/t19-,20+,21+,22-,23+,25+,27?/m0/s1
InChIKeyBTEBAHHDQUEHFI-CCJHXOPSSA-N
XLogP3.26
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(butylamino)propanoate
CID 497034
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propanoate
CID 497036
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-hexadecylamino-propionic acid, ethyl ester
CID 497038
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(1,5-dimethyl-hexylamino)-propionic acid, ethyl ester
CID 497040
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(2-ethoxycarbonyl-ethylamino)-propionic acid, ethyl ester
CID 497042
4-[1-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-2-ethoxycarbonyl-ethylamino]-butyric acid, ethyl ester
CID 497044
2-[1-Benzyl-3-[(3ar,5r,6s,6ar)-6-(benzyloxy)-2,2-dimethyl-6-(trifluoromethyl)tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]aziridin-2-yl]-2-oxoethyl acetate
CID 145865645
benzyl (2S,4S)-4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-tert-butyl-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721104
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl(benzylcarbamoyl)amino]propanoate
CID 76323103
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
Idoazeridine
CID 11503381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[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 (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?
The InChIKey is BTEBAHHDQUEHFI-CCJHXOPSSA-N. The full InChI is InChI=1S/C26H31NO6/c1-4-29-24(28)20-19(27(20)15-17-11-7-5-8-12-17)21-22(30-16-18-13-9-6-10-14-18)23-25(31-21)33-26(2,3)32-23/h5-14,19-23,25H,4,15-16H2,1-3H3/t19-,20+,21+,22-,23+,25+,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134884073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).