(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H23NO5 — CID 50904089

IUPAC(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOCCN(CCOC)C(=O)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H23NO5/c1-20-7-5-16(6-8-21-2)14(17)12-10-3-4-11(9-10)13(12)15(18)19/h3-4,10-13H,5-9H2,1-2H3,(H,18,19)/t10-,11+,12+,13+/m0/s1
InChIKeySBWWMRUDYNGBBT-UMSGYPCISA-N
MW297.35 g/mol
LogP0.63
Rot. Bonds8

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

(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 50904089) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID50904089
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOCCN(CCOC)C(=O)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H23NO5/c1-20-7-5-16(6-8-21-2)14(17)12-10-3-4-11(9-10)13(12)15(18)19/h3-4,10-13H,5-9H2,1-2H3,(H,18,19)/t10-,11+,12+,13+/m0/s1
InChIKeySBWWMRUDYNGBBT-UMSGYPCISA-N
XLogP0.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
(1R,2S,3R,4R)-2-N,2-N,3-N,3-N-tetrapropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 98532727
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81059276
3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54876354
3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81058582
(2R,3R)-2-N,2-N,3-N,3-N-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 10040011
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717305
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
(2R,3S)-3-[cyclopropyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091752
methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12873886

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 50904089) is (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COCCN(CCOC)C(=O)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SBWWMRUDYNGBBT-UMSGYPCISA-N. The full InChI is InChI=1S/C15H23NO5/c1-20-7-5-16(6-8-21-2)14(17)12-10-3-4-11(9-10)13(12)15(18)19/h3-4,10-13H,5-9H2,1-2H3,(H,18,19)/t10-,11+,12+,13+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 50904089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).