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

C18H20N2O5 — CID 26857033

IUPAC(1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1cccc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C18H20N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-7,9-11,14-15H,2,8H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11+,14+,15-/m0/s1
InChIKeyPELCXBGISVDAOO-DRABBMOASA-N
MW344.37 g/mol
LogP1.37
Rot. Bonds5

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

(1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 26857033) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID26857033
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1cccc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C18H20N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-7,9-11,14-15H,2,8H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11+,14+,15-/m0/s1
InChIKeyPELCXBGISVDAOO-DRABBMOASA-N
XLogP1.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289479
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124552257
(1S,2R,3S,4R)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100688155
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
3-ethoxy-N'-phenylsulfanylbenzohydrazide
CID 155393059
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
3-ethoxy-N-(5-phenylpyrazolidin-3-yl)benzamide
CID 74640579
2,4-dichloro-N'-(3-ethoxybenzoyl)benzohydrazide
CID 4957514
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
(1R,2R,3R,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124840295

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 26857033) is (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOc1cccc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PELCXBGISVDAOO-DRABBMOASA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-7,9-11,14-15H,2,8H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11+,14+,15-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 26857033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).