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

C18H20N2O5 — CID 98472801

IUPAC(1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)N(C)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C18H20N2O5/c1-20(18(24)25-2)13-7-5-12(6-8-13)19-16(21)14-10-3-4-11(9-10)15(14)17(22)23/h3-8,10-11,14-15H,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11-,14+,15-/m0/s1
InChIKeyJOELSECMKLMYNL-AZHAFVHUSA-N
MW344.37 g/mol
LogP2.35
Rot. Bonds4

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

(1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98472801) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98472801
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)N(C)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C18H20N2O5/c1-20(18(24)25-2)13-7-5-12(6-8-13)19-16(21)14-10-3-4-11(9-10)15(14)17(22)23/h3-8,10-11,14-15H,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11-,14+,15-/m0/s1
InChIKeyJOELSECMKLMYNL-AZHAFVHUSA-N
XLogP2.35
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[[4-(diethylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274123
(1R,2S,3R,4R)-3-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449072
(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-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 167827345
(1R,2R,3S,4R)-3-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387302
3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56809692
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880212
(1R,2R,3R,4R)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717587
(1R,2R,3S,4R)-3-[[4-(ethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124823877

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98472801) is (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)N(C)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JOELSECMKLMYNL-AZHAFVHUSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-20(18(24)25-2)13-7-5-12(6-8-13)19-16(21)14-10-3-4-11(9-10)15(14)17(22)23/h3-8,10-11,14-15H,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11-,14+,15-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98472801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).