methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate

C19H25NO4 — CID 98315209

IUPACmethyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)ccc1OC
InChIInChI=1S/C19H25NO4/c1-23-17-6-4-13(9-16(17)19(22)24-2)11-20-18(21)10-15-8-12-3-5-14(15)7-12/h4,6,9,12,14-15H,3,5,7-8,10-11H2,1-2H3,(H,20,21)/t12-,14-,15-/m0/s1
InChIKeyVRDJLPGEFSLEDQ-QEJZJMRPSA-N
MW331.41 g/mol
LogP2.92
Rot. Bonds6

About methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate (PubChem CID 98315209) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate
PubChem CID98315209
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)ccc1OC
InChIInChI=1S/C19H25NO4/c1-23-17-6-4-13(9-16(17)19(22)24-2)11-20-18(21)10-15-8-12-3-5-14(15)7-12/h4,6,9,12,14-15H,3,5,7-8,10-11H2,1-2H3,(H,20,21)/t12-,14-,15-/m0/s1
InChIKeyVRDJLPGEFSLEDQ-QEJZJMRPSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

N-[(3-amino-4-methoxyphenyl)methyl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 60971610
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11915183
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9246100
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 21175171
2-(2-bicyclo[2.2.1]heptanyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 4810871
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 11926440
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 11938740
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 11944444

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate (CID 98315209) is methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)ccc1OC.
What is the InChIKey of methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is VRDJLPGEFSLEDQ-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H25NO4/c1-23-17-6-4-13(9-16(17)19(22)24-2)11-20-18(21)10-15-8-12-3-5-14(15)7-12/h4,6,9,12,14-15H,3,5,7-8,10-11H2,1-2H3,(H,20,21)/t12-,14-,15-/m0/s1.
What are the key properties of methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 331.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 98315209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).