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

C16H19N3O2 — CID 11508052

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate
SMILESO=C(OC[C@@H]1CCN2CCC[C@@H]12)c1n[nH]c2ccccc12
InChIInChI=1S/C16H19N3O2/c20-16(15-12-4-1-2-5-13(12)17-18-15)21-10-11-7-9-19-8-3-6-14(11)19/h1-2,4-5,11,14H,3,6-10H2,(H,17,18)/t11-,14-/m0/s1
InChIKeyDJPQWKJCTULKTC-FZMZJTMJSA-N
MW285.35 g/mol
LogP2.20
Rot. Bonds3

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

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate (PubChem CID 11508052) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate
PubChem CID11508052
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate
SMILESO=C(OC[C@@H]1CCN2CCC[C@@H]12)c1n[nH]c2ccccc12
InChIInChI=1S/C16H19N3O2/c20-16(15-12-4-1-2-5-13(12)17-18-15)21-10-11-7-9-19-8-3-6-14(11)19/h1-2,4-5,11,14H,3,6-10H2,(H,17,18)/t11-,14-/m0/s1
InChIKeyDJPQWKJCTULKTC-FZMZJTMJSA-N
XLogP2.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 1H-indazole-3-carboxylate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate (CID 11508052) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate is O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1n[nH]c2ccccc12.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate?
The InChIKey is DJPQWKJCTULKTC-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(15-12-4-1-2-5-13(12)17-18-15)21-10-11-7-9-19-8-3-6-14(11)19/h1-2,4-5,11,14H,3,6-10H2,(H,17,18)/t11-,14-/m0/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1H-indazole-3-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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 1H-indazole-3-carboxylate is sourced from PubChem (CID 11508052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).