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

C17H21N3O2 — CID 11522273

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate
SMILESCn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIInChI=1S/C17H21N3O2/c1-19-15-6-3-2-5-13(15)16(18-19)17(21)22-11-12-8-10-20-9-4-7-14(12)20/h2-3,5-6,12,14H,4,7-11H2,1H3/t12-,14-/m0/s1
InChIKeyHSJJCSVABNNXON-JSGCOSHPSA-N
MW299.37 g/mol
LogP2.21
Rot. Bonds3

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

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate (PubChem CID 11522273) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate
PubChem CID11522273
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate
SMILESCn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIInChI=1S/C17H21N3O2/c1-19-15-6-3-2-5-13(15)16(18-19)17(21)22-11-12-8-10-20-9-4-7-14(12)20/h2-3,5-6,12,14H,4,7-11H2,1H3/t12-,14-/m0/s1
InChIKeyHSJJCSVABNNXON-JSGCOSHPSA-N
XLogP2.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate (CID 11522273) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate is Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate?
The InChIKey is HSJJCSVABNNXON-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-15-6-3-2-5-13(15)16(18-19)17(21)22-11-12-8-10-20-9-4-7-14(12)20/h2-3,5-6,12,14H,4,7-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1-methylindazole-3-carboxylate is sourced from PubChem (CID 11522273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).