3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H25NO3 — CID 91901095

IUPAC3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25NO3/c21-17(15-13-1-2-14(6-13)16(15)18(22)23)20-19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,10-16H,3-9H2,(H,20,21)(H,22,23)
InChIKeyQOVVJJKOVRXEPM-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.59
Rot. Bonds3

About 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 91901095) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID91901095
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25NO3/c21-17(15-13-1-2-14(6-13)16(15)18(22)23)20-19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,10-16H,3-9H2,(H,20,21)(H,22,23)
InChIKeyQOVVJJKOVRXEPM-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51415025
(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40635398
(1R,2S,3S,4R)-3-(cyclododecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152614
(1R,2S,3S,4S)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 903793
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 79860935
(1R,2S,3R,4R)-3-[[4-[[4-[[(1S,2R,3S,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98155200
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089
(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50936593
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806235

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 91901095) is 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QOVVJJKOVRXEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c21-17(15-13-1-2-14(6-13)16(15)18(22)23)20-19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,10-16H,3-9H2,(H,20,21)(H,22,23).
What are the key properties of 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 91901095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).