3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C13H23NO2 — CID 65069848

IUPAC3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCC(C)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-4-8(2)14-12-10-6-5-9(7-10)11(12)13(15)16/h8-12,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyKBPMOEZGTVURSQ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.26
Rot. Bonds5

About 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65069848) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65069848
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCC(C)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-4-8(2)14-12-10-6-5-9(7-10)11(12)13(15)16/h8-12,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyKBPMOEZGTVURSQ-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Amino-2-norbornanecarboxylic acid
CID 550836
(1R,2S,3R,4S)-3-(((tert-butoxy)carbonyl)amino)bicyclo(2.2.1)heptane-2-carboxylic acid
CID 44141827
Methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate Hydrochloride
CID 66674231
methyl (1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride
CID 66674237
rac-(1R,2S,3R,4S)-3-aminobicyclo(2.2.1)heptane-2-carboxylic acid hydrochloride
CID 67196901
cis-endo-3-Aminobicyclo(2.2.1)heptane-2-carboxylic acid monohydrate
CID 69061735
6-Aminobicyclo(2.2.1)heptane-2-carboxylic acid
CID 20652779
(1S,2S,3R,4R)-3-Aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 11863523
rac-(1S,2R,3S,4R)-3-(((tert-butoxy)carbonyl)amino)bicyclo(2.2.1)heptane-2-carboxylic acid
CID 39345393
rac-(1R,2R,3R,4S)-3-aminobicyclo(2.2.1)heptane-2-carboxylic acid
CID 42580088
2-Amino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid hydrochloride
CID 137964365
3-Exo-aminobicyclo[2.2.1]heptane-2-exo-carboxylic acid
CID 11860393

Frequently Asked Questions

What is the IUPAC name of 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 65069848) is 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is CCCC(C)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KBPMOEZGTVURSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-4-8(2)14-12-10-6-5-9(7-10)11(12)13(15)16/h8-12,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65069848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).