methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C23H24N2O5 — CID 25067692

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1
InChIInChI=1S/C23H24N2O5/c1-14(26)15-5-7-16(8-6-15)19-12-17-9-10-20(21(19)22(27)29-2)25(17)23(28)24-13-18-4-3-11-30-18/h3-8,11,17,20H,9-10,12-13H2,1-2H3,(H,24,28)/t17-,20+/m0/s1
InChIKeyLYCJMXZZQOPXRM-FXAWDEMLSA-N
MW408.45 g/mol
LogP3.56
Rot. Bonds5

About methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067692) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067692
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1
InChIInChI=1S/C23H24N2O5/c1-14(26)15-5-7-16(8-6-15)19-12-17-9-10-20(21(19)22(27)29-2)25(17)23(28)24-13-18-4-3-11-30-18/h3-8,11,17,20H,9-10,12-13H2,1-2H3,(H,24,28)/t17-,20+/m0/s1
InChIKeyLYCJMXZZQOPXRM-FXAWDEMLSA-N
XLogP3.56
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

2-(4-acetylanilino)-N-(furan-2-ylmethyl)acetamide
CID 31664817
4-[(3R)-1-(furan-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
CID 97203993
N-(furan-2-ylmethyl)acetamide
CID 2394850
(1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide
CID 163337669
N-(furan-2-ylmethyl)-2,6-dimethylmorpholine-4-carboxamide
CID 47125598
3-(4-acetylanilino)-N-(furan-2-ylmethyl)propanamide
CID 109018525
N-(furan-2-ylmethyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]acetamide
CID 1437976
2-(4-ethoxypiperidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 52728905
2-[[2-(4-acetylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 30039326
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 106672810
(2S,3R)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 95740236
(5R)-N-(furan-2-ylmethyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 97273108

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067692) is methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is LYCJMXZZQOPXRM-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(26)15-5-7-16(8-6-15)19-12-17-9-10-20(21(19)22(27)29-2)25(17)23(28)24-13-18-4-3-11-30-18/h3-8,11,17,20H,9-10,12-13H2,1-2H3,(H,24,28)/t17-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).