3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C15H27NO2 — CID 114209643

IUPAC3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)CCCNC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C15H27NO2/c1-15(2,3)7-4-8-16-13-11-6-5-10(9-11)12(13)14(17)18/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyPUOHFCZKDXYYLM-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.90
Rot. Bonds5

About 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114209643) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114209643
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)CCCNC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C15H27NO2/c1-15(2,3)7-4-8-16-13-11-6-5-10(9-11)12(13)14(17)18/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyPUOHFCZKDXYYLM-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 114209643) is 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)CCCNC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PUOHFCZKDXYYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-15(2,3)7-4-8-16-13-11-6-5-10(9-11)12(13)14(17)18/h10-13,16H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114209643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).