(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H19NO4 — CID 91654657

IUPAC(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCC2CCCO2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H19NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h3-4,8-12H,1-2,5-7H2,(H,15,16)(H,17,18)/t8-,9+,10?,11?,12?/m0/s1
InChIKeyQHISLNKQAONDBW-WJZAEVBBSA-N
MW265.31 g/mol
LogP0.80
Rot. Bonds4

About (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 91654657) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID91654657
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCC2CCCO2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H19NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h3-4,8-12H,1-2,5-7H2,(H,15,16)(H,17,18)/t8-,9+,10?,11?,12?/m0/s1
InChIKeyQHISLNKQAONDBW-WJZAEVBBSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4S)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716251
2-(oxolan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3119934
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
(1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11881292
(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
2-amino-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 114995836
3-(2-cyclohexylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60919439
cis-(1R,2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 41098263
N-(oxolan-2-ylmethyl)azetidine-2-carboxamide
CID 130964235
(1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 122556344
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 91654657) is (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C(C(=O)NCC2CCCO2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QHISLNKQAONDBW-WJZAEVBBSA-N. The full InChI is InChI=1S/C14H19NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h3-4,8-12H,1-2,5-7H2,(H,15,16)(H,17,18)/t8-,9+,10?,11?,12?/m0/s1.
What are the key properties of (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 91654657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).