(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid

C17H23NO2 — CID 67232275

IUPAC(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCC1(C)[C@H]2C[C@@H]1[C@H](NCc1ccccc1)[C@H](C(=O)O)C2
InChIInChI=1S/C17H23NO2/c1-17(2)12-8-13(16(19)20)15(14(17)9-12)18-10-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3,(H,19,20)/t12-,13-,14-,15-/m1/s1
InChIKeyFKLDMRDSPZVMOD-KBUPBQIOSA-N
MW273.38 g/mol
LogP2.91
Rot. Bonds4

About (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid

(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 67232275) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
PubChem CID67232275
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCC1(C)[C@H]2C[C@@H]1[C@H](NCc1ccccc1)[C@H](C(=O)O)C2
InChIInChI=1S/C17H23NO2/c1-17(2)12-8-13(16(19)20)15(14(17)9-12)18-10-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3,(H,19,20)/t12-,13-,14-,15-/m1/s1
InChIKeyFKLDMRDSPZVMOD-KBUPBQIOSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The IUPAC name of (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid (CID 67232275) is (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The canonical SMILES for (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid is CC1(C)[C@H]2C[C@@H]1[C@H](NCc1ccccc1)[C@H](C(=O)O)C2.
What is the InChIKey of (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The InChIKey is FKLDMRDSPZVMOD-KBUPBQIOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2)12-8-13(16(19)20)15(14(17)9-12)18-10-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3,(H,19,20)/t12-,13-,14-,15-/m1/s1.
What are the key properties of (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 67232275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).