3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO5 — CID 81134958

IUPAC3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C15H21NO5/c17-13(16-8-15(20)3-5-21-6-4-15)11-9-1-2-10(7-9)12(11)14(18)19/h1-2,9-12,20H,3-8H2,(H,16,17)(H,18,19)
InChIKeyILCDNVVBBLINPU-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.17
Rot. Bonds4

About 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 81134958) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID81134958
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C15H21NO5/c17-13(16-8-15(20)3-5-21-6-4-15)11-9-1-2-10(7-9)12(11)14(18)19/h1-2,9-12,20H,3-8H2,(H,16,17)(H,18,19)
InChIKeyILCDNVVBBLINPU-UHFFFAOYSA-N
XLogP0.17
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.17
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

(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114099270
3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 103750550
N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209200
(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
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654657
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107388930
3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529038
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
N-[(4-hydroxyoxan-4-yl)methyl]oxolane-3-carboxamide
CID 79039521

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 81134958) is 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCC1(O)CCOCC1.
What is the InChIKey of 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ILCDNVVBBLINPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c17-13(16-8-15(20)3-5-21-6-4-15)11-9-1-2-10(7-9)12(11)14(18)19/h1-2,9-12,20H,3-8H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyoxan-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 81134958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).