(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C20H35NO4 — CID 52949195

IUPAC(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(25-15)18(17)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)/t15-,16+,17?,18?/m1/s1
InChIKeyAQAASXAXUUOAFW-VEZWFGLTSA-N
MW353.50 g/mol
LogP3.90
Rot. Bonds13

About (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52949195) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52949195
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(25-15)18(17)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)/t15-,16+,17?,18?/m1/s1
InChIKeyAQAASXAXUUOAFW-VEZWFGLTSA-N
XLogP3.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879758
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806
(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
(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
(1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 50903587
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 89326094
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124719753

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52949195) is (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AQAASXAXUUOAFW-VEZWFGLTSA-N. The full InChI is InChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(25-15)18(17)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)/t15-,16+,17?,18?/m1/s1.
What are the key properties of (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 353.50 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52949195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).