methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate

C17H21NO3 — CID 43404005

IUPACmethyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2CC3CCC2C3)cc1
InChIInChI=1S/C17H21NO3/c1-21-17(20)12-4-6-15(7-5-12)18-16(19)10-14-9-11-2-3-13(14)8-11/h4-7,11,13-14H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyJMLOBEGFZQDMFX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.24
Rot. Bonds4

About methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate

methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate (PubChem CID 43404005) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
PubChem CID43404005
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2CC3CCC2C3)cc1
InChIInChI=1S/C17H21NO3/c1-21-17(20)12-4-6-15(7-5-12)18-16(19)10-14-9-11-2-3-13(14)8-11/h4-7,11,13-14H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyJMLOBEGFZQDMFX-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]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

N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate
CID 98750990
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 11918943
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 7772878
N-(3-acetamido-4-methoxyphenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 134050966
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 11914594
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6599122
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774532
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate (CID 43404005) is methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2CC3CCC2C3)cc1.
What is the InChIKey of methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate?
The InChIKey is JMLOBEGFZQDMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-17(20)12-4-6-15(7-5-12)18-16(19)10-14-9-11-2-3-13(14)8-11/h4-7,11,13-14H,2-3,8-10H2,1H3,(H,18,19).
What are the key properties of methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate?
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate has a molecular weight of 287.36 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 methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate is sourced from PubChem (CID 43404005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).