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

C23H26N2O3 — CID 25067752

IUPACmethyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C
InChIInChI=1S/C23H26N2O3/c1-14(2)24-23(27)25-18-10-11-20(25)21(22(26)28-3)19(13-18)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,14,18,20H,10-11,13H2,1-3H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyGWPJOONRFXBPFM-AZUAARDMSA-N
MW378.47 g/mol
LogP4.12
Rot. Bonds3

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

methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067752) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067752
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C
InChIInChI=1S/C23H26N2O3/c1-14(2)24-23(27)25-18-10-11-20(25)21(22(26)28-3)19(13-18)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,14,18,20H,10-11,13H2,1-3H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyGWPJOONRFXBPFM-AZUAARDMSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067752) is methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C.
What is the InChIKey of methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is GWPJOONRFXBPFM-AZUAARDMSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-14(2)24-23(27)25-18-10-11-20(25)21(22(26)28-3)19(13-18)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,14,18,20H,10-11,13H2,1-3H3,(H,24,27)/t18-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-naphthalen-2-yl-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).