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

C24H26N2O3 — CID 25068271

IUPACmethyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C24H26N2O3/c1-29-23(27)22-20(18-9-8-16-6-2-3-7-17(16)14-18)15-19-10-11-21(22)26(19)24(28)25-12-4-5-13-25/h2-3,6-9,14,19,21H,4-5,10-13,15H2,1H3/t19-,21+/m0/s1
InChIKeyFUHHHUPABGCFJO-PZJWPPBQSA-N
MW390.48 g/mol
LogP4.22
Rot. Bonds2

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

methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068271) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068271
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Namemethyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C24H26N2O3/c1-29-23(27)22-20(18-9-8-16-6-2-3-7-17(16)14-18)15-19-10-11-21(22)26(19)24(28)25-12-4-5-13-25/h2-3,6-9,14,19,21H,4-5,10-13,15H2,1H3/t19-,21+/m0/s1
InChIKeyFUHHHUPABGCFJO-PZJWPPBQSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068271) is methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1.
What is the InChIKey of methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is FUHHHUPABGCFJO-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-29-23(27)22-20(18-9-8-16-6-2-3-7-17(16)14-18)15-19-10-11-21(22)26(19)24(28)25-12-4-5-13-25/h2-3,6-9,14,19,21H,4-5,10-13,15H2,1H3/t19-,21+/m0/s1.
What are the key properties of methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-naphthalen-2-yl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).