N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide

C15H27N3O3 — CID 119637146

IUPACN-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H](C(=O)N1CCC2CCC(C1)N2)C(C)C
InChIInChI=1S/C15H27N3O3/c1-10(2)14(17-13(19)9-21-3)15(20)18-7-6-11-4-5-12(8-18)16-11/h10-12,14,16H,4-9H2,1-3H3,(H,17,19)/t11?,12?,14-/m0/s1
InChIKeyHMXLJPGWONLOKN-YIZWMMSDSA-N
MW297.40 g/mol
LogP0.13
Rot. Bonds5

About N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide

N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide (PubChem CID 119637146) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
PubChem CID119637146
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC NameN-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H](C(=O)N1CCC2CCC(C1)N2)C(C)C
InChIInChI=1S/C15H27N3O3/c1-10(2)14(17-13(19)9-21-3)15(20)18-7-6-11-4-5-12(8-18)16-11/h10-12,14,16H,4-9H2,1-3H3,(H,17,19)/t11?,12?,14-/m0/s1
InChIKeyHMXLJPGWONLOKN-YIZWMMSDSA-N
XLogP0.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide (CID 119637146) is N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@H](C(=O)N1CCC2CCC(C1)N2)C(C)C.
What is the InChIKey of N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide?
The InChIKey is HMXLJPGWONLOKN-YIZWMMSDSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-10(2)14(17-13(19)9-21-3)15(20)18-7-6-11-4-5-12(8-18)16-11/h10-12,14,16H,4-9H2,1-3H3,(H,17,19)/t11?,12?,14-/m0/s1.
What are the key properties of N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide?
N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide has a molecular weight of 297.40 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 119637146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).