methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C22H30N2O4 — CID 24747317

IUPACmethyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C
InChIInChI=1S/C22H30N2O4/c1-15(2)28-13-7-12-23-22(26)24-17-10-11-19(24)20(21(25)27-3)18(14-17)16-8-5-4-6-9-16/h4-6,8-9,15,17,19H,7,10-14H2,1-3H3,(H,23,26)/t17-,19+/m0/s1
InChIKeyWFRFSKPWWGWMNK-PKOBYXMFSA-N
MW386.49 g/mol
LogP3.37
Rot. Bonds7

About methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747317) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747317
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C
InChIInChI=1S/C22H30N2O4/c1-15(2)28-13-7-12-23-22(26)24-17-10-11-19(24)20(21(25)27-3)18(14-17)16-8-5-4-6-9-16/h4-6,8-9,15,17,19H,7,10-14H2,1-3H3,(H,23,26)/t17-,19+/m0/s1
InChIKeyWFRFSKPWWGWMNK-PKOBYXMFSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747317) is methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C.
What is the InChIKey of methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is WFRFSKPWWGWMNK-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-15(2)28-13-7-12-23-22(26)24-17-10-11-19(24)20(21(25)27-3)18(14-17)16-8-5-4-6-9-16/h4-6,8-9,15,17,19H,7,10-14H2,1-3H3,(H,23,26)/t17-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).