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

C15H20ClNO2 — CID 3079223

IUPAC[(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride
SMILESCl.O=C(OC[C@@H]1CC[C@@H]2CCCN21)c1ccccc1
InChIInChI=1S/C15H19NO2.ClH/c17-15(12-5-2-1-3-6-12)18-11-14-9-8-13-7-4-10-16(13)14;/h1-3,5-6,13-14H,4,7-11H2;1H/t13-,14-;/m0./s1
InChIKeyXZXZXIZTQYHGDZ-IODNYQNNSA-N
MW281.78 g/mol
LogP2.89
Rot. Bonds3

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

[(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride (PubChem CID 3079223) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride.

Molecular Properties

Compound Name[(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride
PubChem CID3079223
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride
SMILESCl.O=C(OC[C@@H]1CC[C@@H]2CCCN21)c1ccccc1
InChIInChI=1S/C15H19NO2.ClH/c17-15(12-5-2-1-3-6-12)18-11-14-9-8-13-7-4-10-16(13)14;/h1-3,5-6,13-14H,4,7-11H2;1H/t13-,14-;/m0./s1
InChIKeyXZXZXIZTQYHGDZ-IODNYQNNSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride?
The IUPAC name of [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride (CID 3079223) is [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride.
What is the SMILES notation for [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride?
The canonical SMILES for [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride is Cl.O=C(OC[C@@H]1CC[C@@H]2CCCN21)c1ccccc1.
What is the InChIKey of [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride?
The InChIKey is XZXZXIZTQYHGDZ-IODNYQNNSA-N. The full InChI is InChI=1S/C15H19NO2.ClH/c17-15(12-5-2-1-3-6-12)18-11-14-9-8-13-7-4-10-16(13)14;/h1-3,5-6,13-14H,4,7-11H2;1H/t13-,14-;/m0./s1.
What are the key properties of [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride?
[(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride has a molecular weight of 281.78 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate;hydrochloride is sourced from PubChem (CID 3079223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).