methyl N-[(3aR,5S,6R,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

C21H28BrNO7 — CID 134971776

IUPACmethyl N-[(3aR,5S,6R,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
SMILESCOC(=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/C21H28BrNO7/c1-20(2)26-11-14(28-20)16-15(17-18(27-16)30-21(3,4)29-17)23(19(24)25-5)10-12-8-6-7-9-13(12)22/h6-9,14-18H,10-11H2,1-5H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyCNTUQEAFCISELU-DUQPFJRNSA-N
MW486.36 g/mol
LogP3.41
Rot. Bonds4

About methyl N-[(3aR,5S,6R,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

methyl N-[(3aR,5S,6R,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 134971776) has the molecular formula C21H28BrNO7 and a molecular weight of 486.36 g/mol. Its IUPAC name is methyl N-[(3aR,5S,6R,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 Namemethyl N-[(3aR,5S,6R,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 CID134971776
Molecular FormulaC21H28BrNO7
Molecular Weight486.36 g/mol
Exact Mass485.10
IUPAC Namemethyl N-[(3aR,5S,6R,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
SMILESCOC(=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/C21H28BrNO7/c1-20(2)26-11-14(28-20)16-15(17-18(27-16)30-21(3,4)29-17)23(19(24)25-5)10-12-8-6-7-9-13(12)22/h6-9,14-18H,10-11H2,1-5H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyCNTUQEAFCISELU-DUQPFJRNSA-N
XLogP3.41
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl N-[(3aR,5S,6R,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 methyl N-[(3aR,5S,6R,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 methyl N-[(3aR,5S,6R,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 134971776) is methyl N-[(3aR,5S,6R,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 methyl N-[(3aR,5S,6R,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 methyl N-[(3aR,5S,6R,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 COC(=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 methyl N-[(3aR,5S,6R,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 CNTUQEAFCISELU-DUQPFJRNSA-N. The full InChI is InChI=1S/C21H28BrNO7/c1-20(2)26-11-14(28-20)16-15(17-18(27-16)30-21(3,4)29-17)23(19(24)25-5)10-12-8-6-7-9-13(12)22/h6-9,14-18H,10-11H2,1-5H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of methyl N-[(3aR,5S,6R,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?
methyl N-[(3aR,5S,6R,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 486.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3aR,5S,6R,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 134971776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).