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

C20H24N2O3 — CID 24747228

IUPACmethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1
InChIInChI=1S/C20H24N2O3/c1-25-19(23)18-16(14-5-3-2-4-6-14)11-15-9-10-17(18)22(15)20(24)21-12-13-7-8-13/h2-6,13,15,17H,7-12H2,1H3,(H,21,24)/t15-,17+/m0/s1
InChIKeyHRLPZSQNIHNLLU-DOTOQJQBSA-N
MW340.42 g/mol
LogP2.97
Rot. Bonds4

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

methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747228) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747228
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1
InChIInChI=1S/C20H24N2O3/c1-25-19(23)18-16(14-5-3-2-4-6-14)11-15-9-10-17(18)22(15)20(24)21-12-13-7-8-13/h2-6,13,15,17H,7-12H2,1H3,(H,21,24)/t15-,17+/m0/s1
InChIKeyHRLPZSQNIHNLLU-DOTOQJQBSA-N
XLogP2.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747228) is methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HRLPZSQNIHNLLU-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-25-19(23)18-16(14-5-3-2-4-6-14)11-15-9-10-17(18)22(15)20(24)21-12-13-7-8-13/h2-6,13,15,17H,7-12H2,1H3,(H,21,24)/t15-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).