[(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate

C18H25NO2 — CID 176748118

IUPAC[(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate
SMILESCC(C)C[C@@]12CCCN1C[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C18H25NO2/c1-14(2)11-18-9-6-10-19(18)13-16(12-18)21-17(20)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyNYQOVEXXYYMDNQ-FUHWJXTLSA-N
MW287.40 g/mol
LogP3.50
Rot. Bonds4

About [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate

[(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate (PubChem CID 176748118) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate
PubChem CID176748118
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name[(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate
SMILESCC(C)C[C@@]12CCCN1C[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C18H25NO2/c1-14(2)11-18-9-6-10-19(18)13-16(12-18)21-17(20)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyNYQOVEXXYYMDNQ-FUHWJXTLSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate?
The IUPAC name of [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate (CID 176748118) is [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate.
What is the SMILES notation for [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate?
The canonical SMILES for [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate is CC(C)C[C@@]12CCCN1C[C@@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate?
The InChIKey is NYQOVEXXYYMDNQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14(2)11-18-9-6-10-19(18)13-16(12-18)21-17(20)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate?
[(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate has a molecular weight of 287.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] benzoate is sourced from PubChem (CID 176748118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).