2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate

C19H25N3O3 — CID 22075244

IUPAC2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate
SMILESCC1N(CCC(=O)OC2CC3CCC2C3)NC(=O)N1c1ccccc1
InChIInChI=1S/C19H25N3O3/c1-13-21(20-19(24)22(13)16-5-3-2-4-6-16)10-9-18(23)25-17-12-14-7-8-15(17)11-14/h2-6,13-15,17H,7-12H2,1H3,(H,20,24)
InChIKeyVQCXZRIXHYPSDY-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.90
Rot. Bonds5

About 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate

2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate (PubChem CID 22075244) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate
PubChem CID22075244
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate
SMILESCC1N(CCC(=O)OC2CC3CCC2C3)NC(=O)N1c1ccccc1
InChIInChI=1S/C19H25N3O3/c1-13-21(20-19(24)22(13)16-5-3-2-4-6-16)10-9-18(23)25-17-12-14-7-8-15(17)11-14/h2-6,13-15,17H,7-12H2,1H3,(H,20,24)
InChIKeyVQCXZRIXHYPSDY-UHFFFAOYSA-N
XLogP2.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate with MolForge

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Related Compounds

[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 18389358
4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
CID 91702543
2-bicyclo[2.2.1]heptanyl 2-benzamidopropanoate
CID 134050748
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 78770616
1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one
CID 79558066
1-[2-(2-bicyclo[2.2.1]heptanyloxy)phenyl]ethanone
CID 117051795
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452
2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]acetic acid
CID 117094897
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl)acetamide
CID 46696842

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate (CID 22075244) is 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate is CC1N(CCC(=O)OC2CC3CCC2C3)NC(=O)N1c1ccccc1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate?
The InChIKey is VQCXZRIXHYPSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-21(20-19(24)22(13)16-5-3-2-4-6-16)10-9-18(23)25-17-12-14-7-8-15(17)11-14/h2-6,13-15,17H,7-12H2,1H3,(H,20,24).
What are the key properties of 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate?
2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate has a molecular weight of 343.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate is sourced from PubChem (CID 22075244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).