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

C19H31NO4 — CID 100705260

IUPAC(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCCCCCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C19H31NO4/c1-2-3-4-5-6-7-8-9-10-13-20-18(21)16-14-11-12-15(24-14)17(16)19(22)23/h11-12,14-17H,2-10,13H2,1H3,(H,20,21)(H,22,23)/t14-,15-,16-,17+/m1/s1
InChIKeyZTMVRTJMXOQSMD-VQHPVUNQSA-N
MW337.46 g/mol
LogP3.29
Rot. Bonds12

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

(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100705260) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100705260
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCCCCCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C19H31NO4/c1-2-3-4-5-6-7-8-9-10-13-20-18(21)16-14-11-12-15(24-14)17(16)19(22)23/h11-12,14-17H,2-10,13H2,1H3,(H,20,21)(H,22,23)/t14-,15-,16-,17+/m1/s1
InChIKeyZTMVRTJMXOQSMD-VQHPVUNQSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.29
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,2R,3S,4S)-3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98291514
(1R,2S,3S,4R)-3-(decylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719047
(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-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98162670
(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292277
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806
(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52949195
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879758
(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720723
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100705260) is (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCCCCCCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZTMVRTJMXOQSMD-VQHPVUNQSA-N. The full InChI is InChI=1S/C19H31NO4/c1-2-3-4-5-6-7-8-9-10-13-20-18(21)16-14-11-12-15(24-14)17(16)19(22)23/h11-12,14-17H,2-10,13H2,1H3,(H,20,21)(H,22,23)/t14-,15-,16-,17+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 337.46 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100705260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).