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

C21H23NO7 — CID 124713541

IUPAC(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc(C(=O)OCC)c1
InChIInChI=1S/C21H23NO7/c1-3-28-20(26)13-8-14(21(27)29-4-2)10-15(9-13)22-18(23)16-11-5-6-12(7-11)17(16)19(24)25/h5-6,8-12,16-17H,3-4,7H2,1-2H3,(H,22,23)(H,24,25)/t11-,12-,16-,17+/m0/s1
InChIKeyFRENXTLCNKOSTB-MWDDYTRKSA-N
MW401.42 g/mol
LogP2.50
Rot. Bonds7

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

(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124713541) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124713541
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc(C(=O)OCC)c1
InChIInChI=1S/C21H23NO7/c1-3-28-20(26)13-8-14(21(27)29-4-2)10-15(9-13)22-18(23)16-11-5-6-12(7-11)17(16)19(24)25/h5-6,8-12,16-17H,3-4,7H2,1-2H3,(H,22,23)(H,24,25)/t11-,12-,16-,17+/m0/s1
InChIKeyFRENXTLCNKOSTB-MWDDYTRKSA-N
XLogP2.50
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556790
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902689
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 988888
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706337
3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 64973985
(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557780
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2930822
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905544
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124713541) is (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOC(=O)c1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc(C(=O)OCC)c1.
What is the InChIKey of (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FRENXTLCNKOSTB-MWDDYTRKSA-N. The full InChI is InChI=1S/C21H23NO7/c1-3-28-20(26)13-8-14(21(27)29-4-2)10-15(9-13)22-18(23)16-11-5-6-12(7-11)17(16)19(24)25/h5-6,8-12,16-17H,3-4,7H2,1-2H3,(H,22,23)(H,24,25)/t11-,12-,16-,17+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124713541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).