bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone

C23H33NO5 — CID 158177900

IUPACbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(C1CC2C=CC1C2)N1CCC(CO)(CO)CC1.O=C(O)C1CC2C=CC1C2
InChIInChI=1S/C15H23NO3.C8H10O2/c17-9-15(10-18)3-5-16(6-4-15)14(19)13-8-11-1-2-12(13)7-11;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,11-13,17-18H,3-10H2;1-2,5-7H,3-4H2,(H,9,10)
InChIKeyFYFLHUMZXHBGLI-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.08
Rot. Bonds4

About bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 158177900) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID158177900
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(C1CC2C=CC1C2)N1CCC(CO)(CO)CC1.O=C(O)C1CC2C=CC1C2
InChIInChI=1S/C15H23NO3.C8H10O2/c17-9-15(10-18)3-5-16(6-4-15)14(19)13-8-11-1-2-12(13)7-11;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,11-13,17-18H,3-10H2;1-2,5-7H,3-4H2,(H,9,10)
InChIKeyFYFLHUMZXHBGLI-UHFFFAOYSA-N
XLogP2.08
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone
CID 140837318
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 98329668
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone
CID 137345424
2-bicyclo[2.2.1]hept-5-enyl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551690
2-bicyclo[2.2.1]hept-5-enyl-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934347
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 44889483
(3-aminopyrrolidin-1-yl)-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 62068890
1-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 167956955
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 98330437
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 46972572
[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-(hydroxymethyl)piperidin-4-yl]methyl hypoiodite
CID 155089059

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone (CID 158177900) is bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone is O=C(C1CC2C=CC1C2)N1CCC(CO)(CO)CC1.O=C(O)C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is FYFLHUMZXHBGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.C8H10O2/c17-9-15(10-18)3-5-16(6-4-15)14(19)13-8-11-1-2-12(13)7-11;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,11-13,17-18H,3-10H2;1-2,5-7H,3-4H2,(H,9,10).
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone?
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 403.52 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 158177900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).