4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid

C13H22N2O3 — CID 114196661

IUPAC4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)N1CC2CCCC(C2)C1
InChIInChI=1S/C13H22N2O3/c16-12(17)5-2-6-14-13(18)15-8-10-3-1-4-11(7-10)9-15/h10-11H,1-9H2,(H,14,18)(H,16,17)
InChIKeyLWEATLPSFYFTEK-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.68
Rot. Bonds4

About 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid

4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid (PubChem CID 114196661) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid
PubChem CID114196661
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)N1CC2CCCC(C2)C1
InChIInChI=1S/C13H22N2O3/c16-12(17)5-2-6-14-13(18)15-8-10-3-1-4-11(7-10)9-15/h10-11H,1-9H2,(H,14,18)(H,16,17)
InChIKeyLWEATLPSFYFTEK-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dimethylmorpholine-4-carbonyl)amino]butanoic acid
CID 61187052
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid
CID 66372266
N-methyl-3-azabicyclo[3.3.1]nonane-3-carboxamide
CID 130479696
4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid
CID 81475356
4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022397
4-[[4-(3-methylbutyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022214
7-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]heptanoic acid
CID 114799037
4-[[3-(2-ethoxyethoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022923
[2-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]urea
CID 131915772
6-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]hexanoic acid
CID 114679485
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-[[4-(pentylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122021638

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid?
The IUPAC name of 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid (CID 114196661) is 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid.
What is the SMILES notation for 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid?
The canonical SMILES for 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid is O=C(O)CCCNC(=O)N1CC2CCCC(C2)C1.
What is the InChIKey of 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid?
The InChIKey is LWEATLPSFYFTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c16-12(17)5-2-6-14-13(18)15-8-10-3-1-4-11(7-10)9-15/h10-11H,1-9H2,(H,14,18)(H,16,17).
What are the key properties of 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid?
4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid is sourced from PubChem (CID 114196661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).