(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H19NO4 — CID 124720723

IUPAC(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NCCCc2ccccc2)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C17H19NO4/c19-16(18-10-4-7-11-5-2-1-3-6-11)14-12-8-9-13(22-12)15(14)17(20)21/h1-3,5-6,8-9,12-15H,4,7,10H2,(H,18,19)(H,20,21)/t12-,13-,14-,15-/m1/s1
InChIKeyLNMLOULAJQASAY-KBUPBQIOSA-N
MW301.34 g/mol
LogP1.39
Rot. Bonds6

About (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124720723) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124720723
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NCCCc2ccccc2)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C17H19NO4/c19-16(18-10-4-7-11-5-2-1-3-6-11)14-12-8-9-13(22-12)15(14)17(20)21/h1-3,5-6,8-9,12-15H,4,7,10H2,(H,18,19)(H,20,21)/t12-,13-,14-,15-/m1/s1
InChIKeyLNMLOULAJQASAY-KBUPBQIOSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100735345
(1S,2R,3S,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869079
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
(1S,2R,3S,4R)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40537748
(1R,2R,3S,4S)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709142
(1S,2R,3S,4S)-3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98291514
(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100705260
(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11900848
3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162976
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1294276
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124720723) is (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)NCCCc2ccccc2)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LNMLOULAJQASAY-KBUPBQIOSA-N. The full InChI is InChI=1S/C17H19NO4/c19-16(18-10-4-7-11-5-2-1-3-6-11)14-12-8-9-13(22-12)15(14)17(20)21/h1-3,5-6,8-9,12-15H,4,7,10H2,(H,18,19)(H,20,21)/t12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124720723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).