2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate

C18H25NO2 — CID 70301625

IUPAC2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate
SMILESCC1(C)[C@H]2C[C@@H](CCOC(=O)c3ccccc3)[C@H](N)[C@@H]1C2
InChIInChI=1S/C18H25NO2/c1-18(2)14-10-13(16(19)15(18)11-14)8-9-21-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-11,19H2,1-2H3/t13-,14+,15+,16+/m1/s1
InChIKeySKWIWTZPYJPNSJ-UGUYLWEFSA-N
MW287.40 g/mol
LogP3.24
Rot. Bonds4

About 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate

2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate (PubChem CID 70301625) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate.

Molecular Properties

Compound Name2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate
PubChem CID70301625
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate
SMILESCC1(C)[C@H]2C[C@@H](CCOC(=O)c3ccccc3)[C@H](N)[C@@H]1C2
InChIInChI=1S/C18H25NO2/c1-18(2)14-10-13(16(19)15(18)11-14)8-9-21-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-11,19H2,1-2H3/t13-,14+,15+,16+/m1/s1
InChIKeySKWIWTZPYJPNSJ-UGUYLWEFSA-N
XLogP3.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-(2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)ethyl benzoate
CID 70301627
2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate
CID 135048472
2-[(1S,2S,3S,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 15450538
2-(3-aminocycloheptyl)ethyl benzoate
CID 123815530
2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate
CID 132838766
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
CID 11868389
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]ethyl benzoate
CID 140875214
[(1R,2R,3R,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methanol;hydrochloride
CID 67232742
azane;2-methoxyethyl benzoate
CID 174560204
(1-methylcyclopropyl) benzoate
CID 14416714

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate?
The IUPAC name of 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate (CID 70301625) is 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate.
What is the SMILES notation for 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate?
The canonical SMILES for 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate is CC1(C)[C@H]2C[C@@H](CCOC(=O)c3ccccc3)[C@H](N)[C@@H]1C2.
What is the InChIKey of 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate?
The InChIKey is SKWIWTZPYJPNSJ-UGUYLWEFSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2)14-10-13(16(19)15(18)11-14)8-9-21-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-11,19H2,1-2H3/t13-,14+,15+,16+/m1/s1.
What are the key properties of 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate?
2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate has a molecular weight of 287.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate is sourced from PubChem (CID 70301625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).