[2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H25NO7 — CID 21174865

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C22H25NO7/c1-2-3-8-28-20(25)12-4-6-14(7-5-12)23-17(24)11-29-21(26)18-13-9-15-16(10-13)30-22(27)19(15)18/h4-7,13,15-16,18-19H,2-3,8-11H2,1H3,(H,23,24)/t13-,15-,16-,18-,19+/m1/s1
InChIKeyLSDOFKJGDRVGSS-DZLVSBGCSA-N
MW415.44 g/mol
LogP2.32
Rot. Bonds8

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 21174865) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID21174865
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C22H25NO7/c1-2-3-8-28-20(25)12-4-6-14(7-5-12)23-17(24)11-29-21(26)18-13-9-15-16(10-13)30-22(27)19(15)18/h4-7,13,15-16,18-19H,2-3,8-11H2,1H3,(H,23,24)/t13-,15-,16-,18-,19+/m1/s1
InChIKeyLSDOFKJGDRVGSS-DZLVSBGCSA-N
XLogP2.32
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124766217
[2-(4-methylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125701
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903576
[2-oxo-2-(4-phenoxyanilino)ethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936239
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920
[2-(3-chloroanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164215
[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124723667
[2-(3-methoxyanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 6494136
[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903596
phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 21174723
[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936254
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 21174865) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is LSDOFKJGDRVGSS-DZLVSBGCSA-N. The full InChI is InChI=1S/C22H25NO7/c1-2-3-8-28-20(25)12-4-6-14(7-5-12)23-17(24)11-29-21(26)18-13-9-15-16(10-13)30-22(27)19(15)18/h4-7,13,15-16,18-19H,2-3,8-11H2,1H3,(H,23,24)/t13-,15-,16-,18-,19+/m1/s1.
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 21174865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).