3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C17H21NO2 — CID 65069260

IUPAC3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NC1CCc2ccccc21
InChIInChI=1S/C17H21NO2/c19-17(20)15-11-5-6-12(9-11)16(15)18-14-8-7-10-3-1-2-4-13(10)14/h1-4,11-12,14-16,18H,5-9H2,(H,19,20)
InChIKeyCASRRVVZQBJLHC-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.76
Rot. Bonds3

About 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65069260) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65069260
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NC1CCc2ccccc21
InChIInChI=1S/C17H21NO2/c19-17(20)15-11-5-6-12(9-11)16(15)18-14-8-7-10-3-1-2-4-13(10)14/h1-4,11-12,14-16,18H,5-9H2,(H,19,20)
InChIKeyCASRRVVZQBJLHC-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 65069260) is 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NC1CCc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CASRRVVZQBJLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17(20)15-11-5-6-12(9-11)16(15)18-14-8-7-10-3-1-2-4-13(10)14/h1-4,11-12,14-16,18H,5-9H2,(H,19,20).
What are the key properties of 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65069260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).