sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide

C17H23NNaO2- — CID 58325814

IUPACsodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide
SMILESCC(=O)CC1C[C@H]2CC[C@@H](C1)N2Cc1cc[c-]cc1.[Na+].[OH-]
InChIInChI=1S/C17H22NO.Na.H2O/c1-13(19)9-15-10-16-7-8-17(11-15)18(16)12-14-5-3-2-4-6-14;;/h3-6,15-17H,7-12H2,1H3;;1H2/q-1;+1;/p-1/t15?,16-,17+;;
InChIKeySLBHKANEWIHUSU-STZJSGMSSA-M
MW296.37 g/mol
LogP0.04
Rot. Bonds4

About sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide

sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide (PubChem CID 58325814) has the molecular formula C17H23NNaO2- and a molecular weight of 296.37 g/mol. Its IUPAC name is sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide.

Molecular Properties

Compound Namesodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide
PubChem CID58325814
Molecular FormulaC17H23NNaO2-
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Namesodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide
SMILESCC(=O)CC1C[C@H]2CC[C@@H](C1)N2Cc1cc[c-]cc1.[Na+].[OH-]
InChIInChI=1S/C17H22NO.Na.H2O/c1-13(19)9-15-10-16-7-8-17(11-15)18(16)12-14-5-3-2-4-6-14;;/h3-6,15-17H,7-12H2,1H3;;1H2/q-1;+1;/p-1/t15?,16-,17+;;
InChIKeySLBHKANEWIHUSU-STZJSGMSSA-M
XLogP0.04
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(6-Cyclohexa-1,5-dien-1-yl-1-methylpiperidin-3-yl)ethanone
CID 123827345

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide?
The IUPAC name of sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide (CID 58325814) is sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide.
What is the SMILES notation for sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide?
The canonical SMILES for sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide is CC(=O)CC1C[C@H]2CC[C@@H](C1)N2Cc1cc[c-]cc1.[Na+].[OH-].
What is the InChIKey of sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide?
The InChIKey is SLBHKANEWIHUSU-STZJSGMSSA-M. The full InChI is InChI=1S/C17H22NO.Na.H2O/c1-13(19)9-15-10-16-7-8-17(11-15)18(16)12-14-5-3-2-4-6-14;;/h3-6,15-17H,7-12H2,1H3;;1H2/q-1;+1;/p-1/t15?,16-,17+;;.
What are the key properties of sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide?
sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide has a molecular weight of 296.37 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(1R,5S)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-one;hydroxide is sourced from PubChem (CID 58325814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).