5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid

C13H22N2O3 — CID 113441124

IUPAC5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
SMILESCC(CCCNC(=O)C1CC2CCC1N2)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-8(13(17)18)3-2-6-14-12(16)10-7-9-4-5-11(10)15-9/h8-11,15H,2-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyIKNPMIUTIPIWKB-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.74
Rot. Bonds6

About 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid

5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid (PubChem CID 113441124) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
PubChem CID113441124
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
SMILESCC(CCCNC(=O)C1CC2CCC1N2)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-8(13(17)18)3-2-6-14-12(16)10-7-9-4-5-11(10)15-9/h8-11,15H,2-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyIKNPMIUTIPIWKB-UHFFFAOYSA-N
XLogP0.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-hydroxyhexyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 107842560
5-(bicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
CID 113440573
N-(2-ethylsulfinylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 115739349
N-[2-(dimethylsulfamoyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 114175261
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094
2-methyl-5-[(3-methyloxolane-2-carbonyl)amino]pentanoic acid
CID 104681943
2-methyl-5-[(3-methylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 102780024
N-[2-(2-hydroxyethyl)pentyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 114145522
N-(4-ethylsulfanylbutan-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 113266965
2-methyl-5-(piperidine-3-carbonylamino)pentanoic acid
CID 112547799
2-methyl-5-(oxolane-3-carbonylamino)pentanoic acid
CID 104682491
N-(2,2-difluoro-3-hydroxypropyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 106176726

Frequently Asked Questions

What is the IUPAC name of 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid?
The IUPAC name of 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid (CID 113441124) is 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid is CC(CCCNC(=O)C1CC2CCC1N2)C(=O)O.
What is the InChIKey of 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid?
The InChIKey is IKNPMIUTIPIWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-8(13(17)18)3-2-6-14-12(16)10-7-9-4-5-11(10)15-9/h8-11,15H,2-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid?
5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 113441124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).