2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid

C18H23NO5 — CID 6359208

IUPAC2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)O)cc1OC
InChIInChI=1S/C18H23NO5/c1-23-15-8-13(18(21)22)14(9-16(15)24-2)19-17(20)7-12-6-10-3-4-11(12)5-10/h8-12H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-,12+/m1/s1
InChIKeyWLQCKJXMBOSENU-UTUOFQBUSA-N
MW333.38 g/mol
LogP3.17
Rot. Bonds6

About 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid

2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 6359208) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID6359208
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)O)cc1OC
InChIInChI=1S/C18H23NO5/c1-23-15-8-13(18(21)22)14(9-16(15)24-2)19-17(20)7-12-6-10-3-4-11(12)5-10/h8-12H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-,12+/m1/s1
InChIKeyWLQCKJXMBOSENU-UTUOFQBUSA-N
XLogP3.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid with MolForge

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Related Compounds

N-[4-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 18558158
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 18556175
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 11913995
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 4810900
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 7741033
5-amino-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoic acid
CID 63115747
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-5-chlorobenzoic acid
CID 43078867
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
N-(3-acetamido-4-methoxyphenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 134050966
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 7772878
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid (CID 6359208) is 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is WLQCKJXMBOSENU-UTUOFQBUSA-N. The full InChI is InChI=1S/C18H23NO5/c1-23-15-8-13(18(21)22)14(9-16(15)24-2)19-17(20)7-12-6-10-3-4-11(12)5-10/h8-12H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-,12+/m1/s1.
What are the key properties of 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 333.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 6359208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).