1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide

C12H23AlN2O2 — CID 163668946

IUPAC1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide
SMILESCC(C)(CO)CN1CC2C(CNC(=O)[AlH2])[C@@H]2C1
InChIInChI=1S/C12H21N2O2.Al.2H/c1-12(2,7-15)6-14-4-10-9(3-13-8-16)11(10)5-14;;;/h9-11,15H,3-7H2,1-2H3,(H,13,16);;;/t9?,10-,11?;;;/m0.../s1
InChIKeyJAVPSKJWUJALIU-AUUKJPAASA-N
MW254.31 g/mol
LogP-0.47
Rot. Bonds5

About 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide

1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide (PubChem CID 163668946) has the molecular formula C12H23AlN2O2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide.

Molecular Properties

Compound Name1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide
PubChem CID163668946
Molecular FormulaC12H23AlN2O2
Molecular Weight254.31 g/mol
Exact Mass254.16
IUPAC Name1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide
SMILESCC(C)(CO)CN1CC2C(CNC(=O)[AlH2])[C@@H]2C1
InChIInChI=1S/C12H21N2O2.Al.2H/c1-12(2,7-15)6-14-4-10-9(3-13-8-16)11(10)5-14;;;/h9-11,15H,3-7H2,1-2H3,(H,13,16);;;/t9?,10-,11?;;;/m0.../s1
InChIKeyJAVPSKJWUJALIU-AUUKJPAASA-N
XLogP-0.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide?
The IUPAC name of 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide (CID 163668946) is 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide.
What is the SMILES notation for 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide?
The canonical SMILES for 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide is CC(C)(CO)CN1CC2C(CNC(=O)[AlH2])[C@@H]2C1.
What is the InChIKey of 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide?
The InChIKey is JAVPSKJWUJALIU-AUUKJPAASA-N. The full InChI is InChI=1S/C12H21N2O2.Al.2H/c1-12(2,7-15)6-14-4-10-9(3-13-8-16)11(10)5-14;;;/h9-11,15H,3-7H2,1-2H3,(H,13,16);;;/t9?,10-,11?;;;/m0.../s1.
What are the key properties of 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide?
1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide has a molecular weight of 254.31 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-alumanyl-N-[[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]formamide is sourced from PubChem (CID 163668946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).