tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate

C24H34BrNO7 — CID 46193035

IUPACtert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1Br)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H34BrNO7/c1-22(2,3)33-21(27)26(12-14-10-8-9-11-15(14)25)17-18(16-13-28-23(4,5)30-16)29-20-19(17)31-24(6,7)32-20/h8-11,16-20H,12-13H2,1-7H3/t16-,17+,18-,19-,20-/m1/s1
InChIKeyOCZSRDFYDCHOFI-USYVTKNRSA-N
MW528.44 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate

tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate (PubChem CID 46193035) has the molecular formula C24H34BrNO7 and a molecular weight of 528.44 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
PubChem CID46193035
Molecular FormulaC24H34BrNO7
Molecular Weight528.44 g/mol
Exact Mass527.15
IUPAC Nametert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1Br)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H34BrNO7/c1-22(2,3)33-21(27)26(12-14-10-8-9-11-15(14)25)17-18(16-13-28-23(4,5)30-16)29-20-19(17)31-24(6,7)32-20/h8-11,16-20H,12-13H2,1-7H3/t16-,17+,18-,19-,20-/m1/s1
InChIKeyOCZSRDFYDCHOFI-USYVTKNRSA-N
XLogP4.58
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate (CID 46193035) is tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1Br)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate?
The InChIKey is OCZSRDFYDCHOFI-USYVTKNRSA-N. The full InChI is InChI=1S/C24H34BrNO7/c1-22(2,3)33-21(27)26(12-14-10-8-9-11-15(14)25)17-18(16-13-28-23(4,5)30-16)29-20-19(17)31-24(6,7)32-20/h8-11,16-20H,12-13H2,1-7H3/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate?
tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate has a molecular weight of 528.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate is sourced from PubChem (CID 46193035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).