2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C19H28N2O3 — CID 121286956

IUPAC2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1CCCC(C)(C(=O)C(=O)N2C(C#N)CC3CC32)C[C@@](C)(O)C1
InChIInChI=1S/C19H28N2O3/c1-12-5-4-6-18(2,11-19(3,24)9-12)16(22)17(23)21-14(10-20)7-13-8-15(13)21/h12-15,24H,4-9,11H2,1-3H3/t12?,13?,14?,15?,18?,19-/m0/s1
InChIKeyCVPKOVCMLDSKGQ-DNCKVWLOSA-N
MW332.44 g/mol
LogP2.43
Rot. Bonds2

About 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 121286956) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID121286956
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1CCCC(C)(C(=O)C(=O)N2C(C#N)CC3CC32)C[C@@](C)(O)C1
InChIInChI=1S/C19H28N2O3/c1-12-5-4-6-18(2,11-19(3,24)9-12)16(22)17(23)21-14(10-20)7-13-8-15(13)21/h12-15,24H,4-9,11H2,1-3H3/t12?,13?,14?,15?,18?,19-/m0/s1
InChIKeyCVPKOVCMLDSKGQ-DNCKVWLOSA-N
XLogP2.43
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 121286956) is 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC1CCCC(C)(C(=O)C(=O)N2C(C#N)CC3CC32)C[C@@](C)(O)C1.
What is the InChIKey of 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is CVPKOVCMLDSKGQ-DNCKVWLOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-5-4-6-18(2,11-19(3,24)9-12)16(22)17(23)21-14(10-20)7-13-8-15(13)21/h12-15,24H,4-9,11H2,1-3H3/t12?,13?,14?,15?,18?,19-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 332.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 121286956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).