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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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).