methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate

C17H20N2O3 — CID 71992678

IUPACmethyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CC3CC=CCC3C2)cc1
InChIInChI=1S/C17H20N2O3/c1-22-16(20)12-6-8-15(9-7-12)18-17(21)19-10-13-4-2-3-5-14(13)11-19/h2-3,6-9,13-14H,4-5,10-11H2,1H3,(H,18,21)
InChIKeyDUEKXNUHHWAIAI-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.90
Rot. Bonds2

About methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate

methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate (PubChem CID 71992678) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
PubChem CID71992678
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CC3CC=CCC3C2)cc1
InChIInChI=1S/C17H20N2O3/c1-22-16(20)12-6-8-15(9-7-12)18-17(21)19-10-13-4-2-3-5-14(13)11-19/h2-3,6-9,13-14H,4-5,10-11H2,1H3,(H,18,21)
InChIKeyDUEKXNUHHWAIAI-UHFFFAOYSA-N
XLogP2.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
methyl 4-[[(2S)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 95160013
methyl 4-[[(2R)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 94878692
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873799
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111851

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate?
The IUPAC name of methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate (CID 71992678) is methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate?
The canonical SMILES for methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)N2CC3CC=CCC3C2)cc1.
What is the InChIKey of methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate?
The InChIKey is DUEKXNUHHWAIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-22-16(20)12-6-8-15(9-7-12)18-17(21)19-10-13-4-2-3-5-14(13)11-19/h2-3,6-9,13-14H,4-5,10-11H2,1H3,(H,18,21).
What are the key properties of methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate?
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate has a molecular weight of 300.36 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate is sourced from PubChem (CID 71992678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).