methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C24H27N3O4 — CID 25068163

IUPACmethyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-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)NC1Cc2ccccc2C1
InChIInChI=1S/C24H27N3O4/c1-13-21(14(2)31-26-13)19-12-18-8-9-20(22(19)23(28)30-3)27(18)24(29)25-17-10-15-6-4-5-7-16(15)11-17/h4-7,17-18,20H,8-12H2,1-3H3,(H,25,29)/t18-,20+/m0/s1
InChIKeyHFHDIOKNKAUCQF-AZUAARDMSA-N
MW421.50 g/mol
LogP3.33
Rot. Bonds3

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

methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068163) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068163
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-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)NC1Cc2ccccc2C1
InChIInChI=1S/C24H27N3O4/c1-13-21(14(2)31-26-13)19-12-18-8-9-20(22(19)23(28)30-3)27(18)24(29)25-17-10-15-6-4-5-7-16(15)11-17/h4-7,17-18,20H,8-12H2,1-3H3,(H,25,29)/t18-,20+/m0/s1
InChIKeyHFHDIOKNKAUCQF-AZUAARDMSA-N
XLogP3.33
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-methyl 8-(cyclopropylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068165
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068213
(1R,5S)-methyl 8-(cyclopropylmethylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067637
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068166
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(isopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067638
(1R,5S)-methyl 8-(cyclohexylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068210
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(4-(trifluoromethyl)benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068264
(1R,5S)-methyl 8-(2-acetamidoethylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068214
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(4-fluorobenzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068263
(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
Methyl 4-({[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}amino)benzoate
CID 47001740

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068163) is methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-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)NC1Cc2ccccc2C1.
What is the InChIKey of methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HFHDIOKNKAUCQF-AZUAARDMSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-13-21(14(2)31-26-13)19-12-18-8-9-20(22(19)23(28)30-3)27(18)24(29)25-17-10-15-6-4-5-7-16(15)11-17/h4-7,17-18,20H,8-12H2,1-3H3,(H,25,29)/t18-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).