[(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate

C22H29NO2 — CID 6101785

IUPAC[(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate
SMILESCC[C@@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m1/s1
InChIKeyVWCUGCYZZGRKEE-DYESRHJHSA-N
MW339.48 g/mol
LogP4.31
Rot. Bonds8

About [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate

[(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate (PubChem CID 6101785) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate
PubChem CID6101785
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name[(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate
SMILESCC[C@@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m1/s1
InChIKeyVWCUGCYZZGRKEE-DYESRHJHSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate?
The IUPAC name of [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate (CID 6101785) is [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate is CC[C@@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate?
The InChIKey is VWCUGCYZZGRKEE-DYESRHJHSA-N. The full InChI is InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m1/s1.
What are the key properties of [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate?
[(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate has a molecular weight of 339.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate is sourced from PubChem (CID 6101785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).