[(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate

C27H31N3O3 — CID 69371053

IUPAC[(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OCC[C@@H](Cc1cnccn1)CN1CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N3O3/c31-26(27(32,23-9-3-1-4-10-23)24-11-5-2-6-12-24)33-18-13-22(21-30-16-7-8-17-30)19-25-20-28-14-15-29-25/h1-6,9-12,14-15,20,22,32H,7-8,13,16-19,21H2/t22-/m0/s1
InChIKeyABHCMARPQUMEJV-QFIPXVFZSA-N
MW445.56 g/mol
LogP3.60
Rot. Bonds10

About [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate

[(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 69371053) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate
PubChem CID69371053
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name[(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OCC[C@@H](Cc1cnccn1)CN1CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N3O3/c31-26(27(32,23-9-3-1-4-10-23)24-11-5-2-6-12-24)33-18-13-22(21-30-16-7-8-17-30)19-25-20-28-14-15-29-25/h1-6,9-12,14-15,20,22,32H,7-8,13,16-19,21H2/t22-/m0/s1
InChIKeyABHCMARPQUMEJV-QFIPXVFZSA-N
XLogP3.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate (CID 69371053) is [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate is O=C(OCC[C@@H](Cc1cnccn1)CN1CCCC1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is ABHCMARPQUMEJV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O3/c31-26(27(32,23-9-3-1-4-10-23)24-11-5-2-6-12-24)33-18-13-22(21-30-16-7-8-17-30)19-25-20-28-14-15-29-25/h1-6,9-12,14-15,20,22,32H,7-8,13,16-19,21H2/t22-/m0/s1.
What are the key properties of [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 445.56 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 69371053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).