3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C18H23NO6 — CID 17379015

IUPAC3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H23NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h7-10,14-15H,4-6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyIGHDHFAOOBPGEE-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.40
Rot. Bonds6

About 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 17379015) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID17379015
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H23NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h7-10,14-15H,4-6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyIGHDHFAOOBPGEE-UHFFFAOYSA-N
XLogP2.40
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
N-(3,4,5-trimethoxyphenyl)cyclopentanecarboxamide
CID 7741672
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922473
(1R,2S,3R,4R)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557923
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 17379015) is 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1cc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IGHDHFAOOBPGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h7-10,14-15H,4-6H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 17379015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).