ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate

C25H35NO8 — CID 11454381

IUPACethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)NC(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C25H35NO8/c1-6-29-19(27)13-16(3)26-18(14-20(28)30-7-2)21-22(31-15-17-11-9-8-10-12-17)23-24(32-21)34-25(4,5)33-23/h8-13,18,21-24,26H,6-7,14-15H2,1-5H3/b16-13-/t18?,21-,22+,23-,24-/m1/s1
InChIKeyXCTCRDJYFWQNEB-VLBBUPKZSA-N
MW477.55 g/mol
LogP2.83
Rot. Bonds11

About ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate

ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate (PubChem CID 11454381) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate
PubChem CID11454381
Molecular FormulaC25H35NO8
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Nameethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)NC(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C25H35NO8/c1-6-29-19(27)13-16(3)26-18(14-20(28)30-7-2)21-22(31-15-17-11-9-8-10-12-17)23-24(32-21)34-25(4,5)33-23/h8-13,18,21-24,26H,6-7,14-15H2,1-5H3/b16-13-/t18?,21-,22+,23-,24-/m1/s1
InChIKeyXCTCRDJYFWQNEB-VLBBUPKZSA-N
XLogP2.83
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate with MolForge

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Related Compounds

ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclohexylamino)propanoate
CID 66573876
ethyl (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate
CID 42645386
ethyl (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 42645160
ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate
CID 101260128
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-piperidin-1-ylpropanoate
CID 10895341
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
methyl (3R)-3-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-formyloxypropanoate
CID 11057992
ethyl (3R)-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-[tert-butyl(dimethyl)silyl]oxyamino]propanoate
CID 11365295
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide
CID 42646594
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate (CID 11454381) is ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate is CCOC(=O)/C=C(/C)NC(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate?
The InChIKey is XCTCRDJYFWQNEB-VLBBUPKZSA-N. The full InChI is InChI=1S/C25H35NO8/c1-6-29-19(27)13-16(3)26-18(14-20(28)30-7-2)21-22(31-15-17-11-9-8-10-12-17)23-24(32-21)34-25(4,5)33-23/h8-13,18,21-24,26H,6-7,14-15H2,1-5H3/b16-13-/t18?,21-,22+,23-,24-/m1/s1.
What are the key properties of ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate?
ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate has a molecular weight of 477.55 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate is sourced from PubChem (CID 11454381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).