[(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate

C16H21NO4 — CID 44576214

IUPAC[(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
SMILESCN1C2CC(OC(=O)Cc3ccccc3)CC1[C@H](O)[C@@H]2O
InChIInChI=1S/C16H21NO4/c1-17-12-8-11(9-13(17)16(20)15(12)19)21-14(18)7-10-5-3-2-4-6-10/h2-6,11-13,15-16,19-20H,7-9H2,1H3/t11?,12?,13?,15-,16+
InChIKeyGAWZPEGNIUXWSW-BNKQMSMXSA-N
MW291.35 g/mol
LogP0.34
Rot. Bonds3

About [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate

[(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate (PubChem CID 44576214) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
PubChem CID44576214
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
SMILESCN1C2CC(OC(=O)Cc3ccccc3)CC1[C@H](O)[C@@H]2O
InChIInChI=1S/C16H21NO4/c1-17-12-8-11(9-13(17)16(20)15(12)19)21-14(18)7-10-5-3-2-4-6-10/h2-6,11-13,15-16,19-20H,7-9H2,1H3/t11?,12?,13?,15-,16+
InChIKeyGAWZPEGNIUXWSW-BNKQMSMXSA-N
XLogP0.34
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The IUPAC name of [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate (CID 44576214) is [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate.
What is the SMILES notation for [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The canonical SMILES for [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate is CN1C2CC(OC(=O)Cc3ccccc3)CC1[C@H](O)[C@@H]2O.
What is the InChIKey of [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The InChIKey is GAWZPEGNIUXWSW-BNKQMSMXSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17-12-8-11(9-13(17)16(20)15(12)19)21-14(18)7-10-5-3-2-4-6-10/h2-6,11-13,15-16,19-20H,7-9H2,1H3/t11?,12?,13?,15-,16+.
What are the key properties of [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
[(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate has a molecular weight of 291.35 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate is sourced from PubChem (CID 44576214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).