[(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride

C22H26ClNO2 — CID 3079225

IUPAC[(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride
SMILESCl.O=C(OC[C@H]1CC[C@@H]2CCCN21)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2.ClH/c24-22(25-16-20-14-13-19-12-7-15-23(19)20)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18;/h1-6,8-11,19-21H,7,12-16H2;1H/t19-,20+;/m0./s1
InChIKeyFJIIAVDBRGKRBR-CMXBXVFLSA-N
MW371.91 g/mol
LogP4.41
Rot. Bonds5

About [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride

[(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride (PubChem CID 3079225) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride.

Molecular Properties

Compound Name[(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride
PubChem CID3079225
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name[(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride
SMILESCl.O=C(OC[C@H]1CC[C@@H]2CCCN21)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2.ClH/c24-22(25-16-20-14-13-19-12-7-15-23(19)20)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18;/h1-6,8-11,19-21H,7,12-16H2;1H/t19-,20+;/m0./s1
InChIKeyFJIIAVDBRGKRBR-CMXBXVFLSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride?
The IUPAC name of [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride (CID 3079225) is [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride.
What is the SMILES notation for [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride?
The canonical SMILES for [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride is Cl.O=C(OC[C@H]1CC[C@@H]2CCCN21)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride?
The InChIKey is FJIIAVDBRGKRBR-CMXBXVFLSA-N. The full InChI is InChI=1S/C22H25NO2.ClH/c24-22(25-16-20-14-13-19-12-7-15-23(19)20)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18;/h1-6,8-11,19-21H,7,12-16H2;1H/t19-,20+;/m0./s1.
What are the key properties of [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride?
[(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride has a molecular weight of 371.91 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl 2,2-diphenylacetate;hydrochloride is sourced from PubChem (CID 3079225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).