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

C20H23N3O5 — CID 25068215

IUPACmethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1
InChIInChI=1S/C20H23N3O5/c1-11-17(12(2)28-22-11)15-9-13-6-7-16(18(15)19(24)26-3)23(13)20(25)21-10-14-5-4-8-27-14/h4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,21,25)/t13-,16+/m0/s1
InChIKeyBCLFEMFURSEUMR-XJKSGUPXSA-N
MW385.42 g/mol
LogP2.96
Rot. Bonds4

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

methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068215) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068215
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1
InChIInChI=1S/C20H23N3O5/c1-11-17(12(2)28-22-11)15-9-13-6-7-16(18(15)19(24)26-3)23(13)20(25)21-10-14-5-4-8-27-14/h4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,21,25)/t13-,16+/m0/s1
InChIKeyBCLFEMFURSEUMR-XJKSGUPXSA-N
XLogP2.96
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 822408
(3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 155438988
4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 5309268
(1R,5S)-methyl 8-(2-(2-chlorophenoxy)ethylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068325
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(furan-2-ylmethyl)benzamide
CID 25162674
N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]furan-2-carboxamide
CID 2738156
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 16302835
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068324
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(2-(4-methoxyphenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068326
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(furan-2-yl)propan-2-yl]-1-methylurea
CID 51084586
3-[3-(4-Fluorophenyl)-1,2-oxazol-4-YL]-N-[(5-methylfuran-2-YL)methyl]propanamide
CID 53161766
1-Cyclopropyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[1-(furan-2-yl)ethyl]urea
CID 75378358

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068215) is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1.
What is the InChIKey of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is BCLFEMFURSEUMR-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-11-17(12(2)28-22-11)15-9-13-6-7-16(18(15)19(24)26-3)23(13)20(25)21-10-14-5-4-8-27-14/h4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,21,25)/t13-,16+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).