[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H25NO3 — CID 98282761

IUPAC[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1cc(C)cc(NC(=O)[C@H](OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1
InChIInChI=1S/C24H25NO3/c1-15-10-16(2)12-20(11-15)25-23(26)22(18-6-4-3-5-7-18)28-24(27)21-14-17-8-9-19(21)13-17/h3-12,17,19,21-22H,13-14H2,1-2H3,(H,25,26)/t17-,19-,21+,22+/m0/s1
InChIKeyZGEZPJPZEVUSOB-HVJHZFLKSA-N
MW375.47 g/mol
LogP4.74
Rot. Bonds5

About [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 98282761) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID98282761
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1cc(C)cc(NC(=O)[C@H](OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1
InChIInChI=1S/C24H25NO3/c1-15-10-16(2)12-20(11-15)25-23(26)22(18-6-4-3-5-7-18)28-24(27)21-14-17-8-9-19(21)13-17/h3-12,17,19,21-22H,13-14H2,1-2H3,(H,25,26)/t17-,19-,21+,22+/m0/s1
InChIKeyZGEZPJPZEVUSOB-HVJHZFLKSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

[2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4016621
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
CID 37167988
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609824
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 2340275
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019572
2-amino-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 24701080
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenoxy)acetate
CID 2496297
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 16525871
(1R,2S,4S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98302763

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 98282761) is [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1cc(C)cc(NC(=O)[C@H](OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZGEZPJPZEVUSOB-HVJHZFLKSA-N. The full InChI is InChI=1S/C24H25NO3/c1-15-10-16(2)12-20(11-15)25-23(26)22(18-6-4-3-5-7-18)28-24(27)21-14-17-8-9-19(21)13-17/h3-12,17,19,21-22H,13-14H2,1-2H3,(H,25,26)/t17-,19-,21+,22+/m0/s1.
What are the key properties of [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 98282761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).