N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide

C16H26BrNO4 — CID 44516202

IUPACN-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@H]1NC(C)=O
InChIInChI=1S/C16H26BrNO4/c1-6-10(7-2)20-12-8-11(17)14-15(13(12)18-9(3)19)22-16(4,5)21-14/h8,10,12-15H,6-7H2,1-5H3,(H,18,19)/t12-,13+,14-,15+/m1/s1
InChIKeyCQAQNEYLCOESCW-BARDWOONSA-N
MW376.29 g/mol
LogP2.88
Rot. Bonds5

About N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide

N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide (PubChem CID 44516202) has the molecular formula C16H26BrNO4 and a molecular weight of 376.29 g/mol. Its IUPAC name is N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide
PubChem CID44516202
Molecular FormulaC16H26BrNO4
Molecular Weight376.29 g/mol
Exact Mass375.10
IUPAC NameN-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@H]1NC(C)=O
InChIInChI=1S/C16H26BrNO4/c1-6-10(7-2)20-12-8-11(17)14-15(13(12)18-9(3)19)22-16(4,5)21-14/h8,10,12-15H,6-7H2,1-5H3,(H,18,19)/t12-,13+,14-,15+/m1/s1
InChIKeyCQAQNEYLCOESCW-BARDWOONSA-N
XLogP2.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide?
The IUPAC name of N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide (CID 44516202) is N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide.
What is the SMILES notation for N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide?
The canonical SMILES for N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide is CCC(CC)O[C@@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide?
The InChIKey is CQAQNEYLCOESCW-BARDWOONSA-N. The full InChI is InChI=1S/C16H26BrNO4/c1-6-10(7-2)20-12-8-11(17)14-15(13(12)18-9(3)19)22-16(4,5)21-14/h8,10,12-15H,6-7H2,1-5H3,(H,18,19)/t12-,13+,14-,15+/m1/s1.
What are the key properties of N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide?
N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide has a molecular weight of 376.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,5R,7aS)-7-bromo-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide is sourced from PubChem (CID 44516202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).