3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H21NO5 — CID 56796645

IUPAC3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1CO
InChIInChI=1S/C18H21NO5/c1-2-24-14-6-5-13(8-12(14)9-20)19-17(21)15-10-3-4-11(7-10)16(15)18(22)23/h3-6,8,10-11,15-16,20H,2,7,9H2,1H3,(H,19,21)(H,22,23)
InChIKeyIVKHSRXDHXXMLV-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.04
Rot. Bonds6

About 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 56796645) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID56796645
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1CO
InChIInChI=1S/C18H21NO5/c1-2-24-14-6-5-13(8-12(14)9-20)19-17(21)15-10-3-4-11(7-10)16(15)18(22)23/h3-6,8,10-11,15-16,20H,2,7,9H2,1H3,(H,19,21)(H,22,23)
InChIKeyIVKHSRXDHXXMLV-UHFFFAOYSA-N
XLogP2.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94381179
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
CID 62231238
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyloxolane-2-carboxamide
CID 81329971
(2S)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]oxolane-2-carboxamide
CID 93441465
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
(1R,2S,3R,4R)-3-[[4-(diethylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274123
(1R,2S,3R,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556790
(1R,2S,3R,4R)-3-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449072
(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713541

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 56796645) is 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1CO.
What is the InChIKey of 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IVKHSRXDHXXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-2-24-14-6-5-13(8-12(14)9-20)19-17(21)15-10-3-4-11(7-10)16(15)18(22)23/h3-6,8,10-11,15-16,20H,2,7,9H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 56796645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).