3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C19H23NO5 — CID 3750094

IUPAC3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIInChI=1S/C19H23NO5/c1-2-9-25-19(24)11-5-7-14(8-6-11)20-17(21)15-12-3-4-13(10-12)16(15)18(22)23/h5-8,12-13,15-16H,2-4,9-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyUJSPOGZSUSQIOC-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.94
Rot. Bonds6

About 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3750094) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3750094
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIInChI=1S/C19H23NO5/c1-2-9-25-19(24)11-5-7-14(8-6-11)20-17(21)15-12-3-4-13(10-12)16(15)18(22)23/h5-8,12-13,15-16H,2-4,9-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyUJSPOGZSUSQIOC-UHFFFAOYSA-N
XLogP2.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(benzoylamino)benzoate
CID 12914
4'-(Ethoxycarbonyl)succinanilic acid
CID 350282
N-(4-Ethoxycarbonylphenyl)phthalamic acid
CID 4103042
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
4-[(Bicyclo[4.1.0]heptane-7-carbonyl)-amino]-benzoic acid ethyl ester
CID 579213
Methyl 4-[(5-oxo-2-phenyloxolane-3-carbonyl)amino]benzoate
CID 3939095
2-{[(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)amino]carbonyl}benzoic acid
CID 2810938
3-[(4-Carboxyanilino)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4594917
2-[[3-[(4-Pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 3110120
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
2-(1-{2-Oxo-2-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]ethyl}cyclohexyl)acetic acid
CID 2738335
3-(4-Acetyl-phenylcarbamoyl)-bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883042

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 3750094) is 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UJSPOGZSUSQIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-2-9-25-19(24)11-5-7-14(8-6-11)20-17(21)15-12-3-4-13(10-12)16(15)18(22)23/h5-8,12-13,15-16H,2-4,9-10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3750094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).