3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C16H19NO5 — CID 129244426

IUPAC3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C23CC(C(=O)O)(C2)C3)c(OC)c1
InChIInChI=1S/C16H19NO5/c1-21-11-4-3-10(12(5-11)22-2)6-17-13(18)15-7-16(8-15,9-15)14(19)20/h3-5H,6-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZDDJNFKRGQOZKP-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.57
Rot. Bonds6

About 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 129244426) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID129244426
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C23CC(C(=O)O)(C2)C3)c(OC)c1
InChIInChI=1S/C16H19NO5/c1-21-11-4-3-10(12(5-11)22-2)6-17-13(18)15-7-16(8-15,9-15)14(19)20/h3-5H,6-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZDDJNFKRGQOZKP-UHFFFAOYSA-N
XLogP1.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80590384
(2,4-dimethoxyphenyl)methylurea
CID 53362457
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63363044
N-[[4-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 46586709
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 60543673
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119705250
3-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66164937
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 129244426) is 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid is COc1ccc(CNC(=O)C23CC(C(=O)O)(C2)C3)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is ZDDJNFKRGQOZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-11-4-3-10(12(5-11)22-2)6-17-13(18)15-7-16(8-15,9-15)14(19)20/h3-5H,6-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 129244426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).