(1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C14H20N2O2 — CID 11736773

IUPAC(1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@H]2CC[C@@H]1[C@@H]([C@H](O)c1cccn1C)C(=O)C2
InChIInChI=1S/C14H20N2O2/c1-15-7-3-4-11(15)14(18)13-10-6-5-9(16(10)2)8-12(13)17/h3-4,7,9-10,13-14,18H,5-6,8H2,1-2H3/t9-,10+,13+,14+/m0/s1
InChIKeyIPOFXUSZXIIIJC-GZZJDILISA-N
MW248.33 g/mol
LogP1.11
Rot. Bonds2

About (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 11736773) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID11736773
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@H]2CC[C@@H]1[C@@H]([C@H](O)c1cccn1C)C(=O)C2
InChIInChI=1S/C14H20N2O2/c1-15-7-3-4-11(15)14(18)13-10-6-5-9(16(10)2)8-12(13)17/h3-4,7,9-10,13-14,18H,5-6,8H2,1-2H3/t9-,10+,13+,14+/m0/s1
InChIKeyIPOFXUSZXIIIJC-GZZJDILISA-N
XLogP1.11
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 11736773) is (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@H]2CC[C@@H]1[C@@H]([C@H](O)c1cccn1C)C(=O)C2.
What is the InChIKey of (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is IPOFXUSZXIIIJC-GZZJDILISA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15-7-3-4-11(15)14(18)13-10-6-5-9(16(10)2)8-12(13)17/h3-4,7,9-10,13-14,18H,5-6,8H2,1-2H3/t9-,10+,13+,14+/m0/s1.
What are the key properties of (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11736773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).