2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid

C16H31N3O2 — CID 79163904

IUPAC2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCN1CCC2CCC(C1)N2C)C(=O)O
InChIInChI=1S/C16H31N3O2/c1-12(2)17-16(3,15(20)21)8-10-19-9-7-13-5-6-14(11-19)18(13)4/h12-14,17H,5-11H2,1-4H3,(H,20,21)
InChIKeyPNKXVQOGBFFSJH-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.39
Rot. Bonds6

About 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid

2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid (PubChem CID 79163904) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid
PubChem CID79163904
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCN1CCC2CCC(C1)N2C)C(=O)O
InChIInChI=1S/C16H31N3O2/c1-12(2)17-16(3,15(20)21)8-10-19-9-7-13-5-6-14(11-19)18(13)4/h12-14,17H,5-11H2,1-4H3,(H,20,21)
InChIKeyPNKXVQOGBFFSJH-UHFFFAOYSA-N
XLogP1.39
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid with MolForge

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Related Compounds

2-methyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)propanamide
CID 79175461
2-methyl-2-(propan-2-ylamino)-4-(4-propylpiperidin-1-yl)butanoic acid
CID 62205065
4-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 106588596
4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63635256
5-(3-ethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 113418654
2-methyl-2-(methylamino)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanamide
CID 79163911
2-methyl-2-(methylamino)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanamide
CID 79175376
2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid
CID 63633516
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63158993
methyl 2-methyl-2-(methylamino)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
CID 79163896
2-methyl-2-(propan-2-ylamino)-4-(4-propan-2-ylpiperidin-1-yl)butanamide
CID 103501950
ethyl 2-amino-2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
CID 79175280

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid (CID 79163904) is 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid is CC(C)NC(C)(CCN1CCC2CCC(C1)N2C)C(=O)O.
What is the InChIKey of 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid?
The InChIKey is PNKXVQOGBFFSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12(2)17-16(3,15(20)21)8-10-19-9-7-13-5-6-14(11-19)18(13)4/h12-14,17H,5-11H2,1-4H3,(H,20,21).
What are the key properties of 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid?
2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid has a molecular weight of 297.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 79163904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).