ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate

C20H26FNO7 — CID 71264559

IUPACethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
SMILESCCOC(=O)CO[C@H]1[C@H](F)[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H26FNO7/c1-4-25-13(23)11-26-16-14(21)15(17-18(16)29-20(2,3)28-17)22-19(24)27-10-12-8-6-5-7-9-12/h5-9,14-18H,4,10-11H2,1-3H3,(H,22,24)/t14-,15-,16+,17+,18-/m1/s1
InChIKeyUHVHQQDRPWQONI-DFBDCSAJSA-N
MW411.43 g/mol
LogP2.10
Rot. Bonds7

About ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate

ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate (PubChem CID 71264559) has the molecular formula C20H26FNO7 and a molecular weight of 411.43 g/mol. Its IUPAC name is ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
PubChem CID71264559
Molecular FormulaC20H26FNO7
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC Nameethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
SMILESCCOC(=O)CO[C@H]1[C@H](F)[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H26FNO7/c1-4-25-13(23)11-26-16-14(21)15(17-18(16)29-20(2,3)28-17)22-19(24)27-10-12-8-6-5-7-9-12/h5-9,14-18H,4,10-11H2,1-3H3,(H,22,24)/t14-,15-,16+,17+,18-/m1/s1
InChIKeyUHVHQQDRPWQONI-DFBDCSAJSA-N
XLogP2.10
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate (CID 71264559) is ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate is CCOC(=O)CO[C@H]1[C@H](F)[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate?
The InChIKey is UHVHQQDRPWQONI-DFBDCSAJSA-N. The full InChI is InChI=1S/C20H26FNO7/c1-4-25-13(23)11-26-16-14(21)15(17-18(16)29-20(2,3)28-17)22-19(24)27-10-12-8-6-5-7-9-12/h5-9,14-18H,4,10-11H2,1-3H3,(H,22,24)/t14-,15-,16+,17+,18-/m1/s1.
What are the key properties of ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate?
ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate has a molecular weight of 411.43 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3aS,4R,5R,6S,6aS)-5-fluoro-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate is sourced from PubChem (CID 71264559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).