methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C23H24N2O3 — CID 25067750

IUPACmethyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1
InChIInChI=1S/C23H24N2O3/c1-28-22(26)21-19(16-7-6-14-4-2-3-5-15(14)12-16)13-18-10-11-20(21)25(18)23(27)24-17-8-9-17/h2-7,12,17-18,20H,8-11,13H2,1H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyVPYHZIVPHWWRBV-AZUAARDMSA-N
MW376.46 g/mol
LogP3.88
Rot. Bonds3

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

methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067750) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067750
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namemethyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1
InChIInChI=1S/C23H24N2O3/c1-28-22(26)21-19(16-7-6-14-4-2-3-5-15(14)12-16)13-18-10-11-20(21)25(18)23(27)24-17-8-9-17/h2-7,12,17-18,20H,8-11,13H2,1H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyVPYHZIVPHWWRBV-AZUAARDMSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067750) is methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is VPYHZIVPHWWRBV-AZUAARDMSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-28-22(26)21-19(16-7-6-14-4-2-3-5-15(14)12-16)13-18-10-11-20(21)25(18)23(27)24-17-8-9-17/h2-7,12,17-18,20H,8-11,13H2,1H3,(H,24,27)/t18-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).