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

C23H26ClN3O5 — CID 25068325

IUPACmethyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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)NCCOc1ccccc1Cl
InChIInChI=1S/C23H26ClN3O5/c1-13-20(14(2)32-26-13)16-12-15-8-9-18(21(16)22(28)30-3)27(15)23(29)25-10-11-31-19-7-5-4-6-17(19)24/h4-7,15,18H,8-12H2,1-3H3,(H,25,29)/t15-,18+/m0/s1
InChIKeySFEJWQSDAVSYQS-MAUKXSAKSA-N
MW459.93 g/mol
LogP3.90
Rot. Bonds6

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

methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068325) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068325
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Namemethyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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)NCCOc1ccccc1Cl
InChIInChI=1S/C23H26ClN3O5/c1-13-20(14(2)32-26-13)16-12-15-8-9-18(21(16)22(28)30-3)27(15)23(29)25-10-11-31-19-7-5-4-6-17(19)24/h4-7,15,18H,8-12H2,1-3H3,(H,25,29)/t15-,18+/m0/s1
InChIKeySFEJWQSDAVSYQS-MAUKXSAKSA-N
XLogP3.90
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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 3-(3,5-dimethylisoxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068215
(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
5-[7-[2-chloro-4-[(4S)-4-methyl-1,3-oxazolidin-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole
CID 449391
Methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 73756387
Methyl 8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 73756977
Methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 73758675
3-[[3-[3-(3-Chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]cyclopentyl]amino]propanoic acid
CID 140158519
1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-(4-ethoxyphenyl)-4,7-dihydrofuro[3,4-d]pyrimidine-2,5(1H,3H)-dione
CID 91887174
(4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-ethoxyphenyl)-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 99745350
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-ethoxyphenyl)-4,7-dihydrofuro[3,4-d]pyrimidine-2,5(1H,3H)-dione
CID 99745351
N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methylisoxazol-3-yl)pyrrolidine-1-carboxamide
CID 122569535

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068325) is methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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-(2-chlorophenoxy)ethylcarbamoyl]-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-(2-chlorophenoxy)ethylcarbamoyl]-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)NCCOc1ccccc1Cl.
What is the InChIKey of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is SFEJWQSDAVSYQS-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-13-20(14(2)32-26-13)16-12-15-8-9-18(21(16)22(28)30-3)27(15)23(29)25-10-11-31-19-7-5-4-6-17(19)24/h4-7,15,18H,8-12H2,1-3H3,(H,25,29)/t15-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).