tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate

C26H41F2NO5Si — CID 140822049

IUPACtert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](C(O[Si](C)(C)C(C)(C)C)c2ccc(F)c(F)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C26H41F2NO5Si/c1-24(2,3)33-23(30)29-19-14-16(21-22(19)32-26(7,8)31-21)20(34-35(9,10)25(4,5)6)15-11-12-17(27)18(28)13-15/h11-13,16,19-22H,14H2,1-10H3,(H,29,30)/t16-,19-,20?,21-,22+/m1/s1
InChIKeyMFUVFJBFHOIDCM-BMZXFPEJSA-N
MW513.70 g/mol
LogP6.46
Rot. Bonds5

About tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate

tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate (PubChem CID 140822049) has the molecular formula C26H41F2NO5Si and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
PubChem CID140822049
Molecular FormulaC26H41F2NO5Si
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Nametert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](C(O[Si](C)(C)C(C)(C)C)c2ccc(F)c(F)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C26H41F2NO5Si/c1-24(2,3)33-23(30)29-19-14-16(21-22(19)32-26(7,8)31-21)20(34-35(9,10)25(4,5)6)15-11-12-17(27)18(28)13-15/h11-13,16,19-22H,14H2,1-10H3,(H,29,30)/t16-,19-,20?,21-,22+/m1/s1
InChIKeyMFUVFJBFHOIDCM-BMZXFPEJSA-N
XLogP6.46
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate (CID 140822049) is tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(O[Si](C)(C)C(C)(C)C)c2ccc(F)c(F)c2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate?
The InChIKey is MFUVFJBFHOIDCM-BMZXFPEJSA-N. The full InChI is InChI=1S/C26H41F2NO5Si/c1-24(2,3)33-23(30)29-19-14-16(21-22(19)32-26(7,8)31-21)20(34-35(9,10)25(4,5)6)15-11-12-17(27)18(28)13-15/h11-13,16,19-22H,14H2,1-10H3,(H,29,30)/t16-,19-,20?,21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate?
tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate has a molecular weight of 513.70 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,4R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxy-(3,4-difluorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate is sourced from PubChem (CID 140822049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).