methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate

C18H23NO3 — CID 98750990

IUPACmethyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C18H23NO3/c1-22-18(21)10-12-3-6-16(7-4-12)19-17(20)11-15-9-13-2-5-14(15)8-13/h3-4,6-7,13-15H,2,5,8-11H2,1H3,(H,19,20)/t13-,14-,15+/m0/s1
InChIKeyXHIASPKZJLTPAR-SOUVJXGZSA-N
MW301.39 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate

methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate (PubChem CID 98750990) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate
PubChem CID98750990
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C18H23NO3/c1-22-18(21)10-12-3-6-16(7-4-12)19-17(20)11-15-9-13-2-5-14(15)8-13/h3-4,6-7,13-15H,2,5,8-11H2,1H3,(H,19,20)/t13-,14-,15+/m0/s1
InChIKeyXHIASPKZJLTPAR-SOUVJXGZSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
CID 43404005
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 98588277
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
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-(2-bicyclo[2.2.1]heptanyl)-N-[4-(cyclopropylmethylsulfamoyl)phenyl]acetamide
CID 78863206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate (CID 98750990) is methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate?
The InChIKey is XHIASPKZJLTPAR-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H23NO3/c1-22-18(21)10-12-3-6-16(7-4-12)19-17(20)11-15-9-13-2-5-14(15)8-13/h3-4,6-7,13-15H,2,5,8-11H2,1H3,(H,19,20)/t13-,14-,15+/m0/s1.
What are the key properties of methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate?
methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate has a molecular weight of 301.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 98750990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).