[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate

C20H27NO3 — CID 10042224

IUPAC[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)[C@H](C)NC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C20H27NO3/c1-12-16-10-15(20(16,3)4)11-17(12)24-19(23)13(2)21-18(22)14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H,21,22)/t12-,13+,15+,16-,17-/m1/s1
InChIKeyDDRICZXDHWKZBB-PNDGYWDASA-N
MW329.44 g/mol
LogP3.42
Rot. Bonds4

About [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate

[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate (PubChem CID 10042224) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate
PubChem CID10042224
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)[C@H](C)NC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C20H27NO3/c1-12-16-10-15(20(16,3)4)11-17(12)24-19(23)13(2)21-18(22)14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H,21,22)/t12-,13+,15+,16-,17-/m1/s1
InChIKeyDDRICZXDHWKZBB-PNDGYWDASA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate with MolForge

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Related Compounds

[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate
CID 124734915
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
2-bicyclo[2.2.1]heptanyl 2-benzamidopropanoate
CID 134050748
methyl (2S)-2-benzamidopropanoate
CID 6364617
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate
CID 11133582
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 124726741
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
[2-benzamidopropanoyloxy(dimethyl)silyl] 2-benzamidopropanoate
CID 11396593
[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51730299
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate
CID 55542596
propyl 2-benzamidopropanoate
CID 71628004

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate (CID 10042224) is [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate is C[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)[C@H](C)NC(=O)c1ccccc1)C2(C)C.
What is the InChIKey of [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate?
The InChIKey is DDRICZXDHWKZBB-PNDGYWDASA-N. The full InChI is InChI=1S/C20H27NO3/c1-12-16-10-15(20(16,3)4)11-17(12)24-19(23)13(2)21-18(22)14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H,21,22)/t12-,13+,15+,16-,17-/m1/s1.
What are the key properties of [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate?
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate has a molecular weight of 329.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 10042224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).