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

C20H23ClN2O3 — CID 42628158

IUPACmethyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccc(Cl)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C20H23ClN2O3/c1-26-19(24)18-16(13-5-4-6-14(21)11-13)12-15-7-8-17(18)23(15)20(25)22-9-2-3-10-22/h4-6,11,15,17H,2-3,7-10,12H2,1H3/t15-,17+/m0/s1
InChIKeyWENVEURZCIOMLM-DOTOQJQBSA-N
MW374.87 g/mol
LogP3.72
Rot. Bonds2

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

methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 42628158) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID42628158
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Namemethyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccc(Cl)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C20H23ClN2O3/c1-26-19(24)18-16(13-5-4-6-14(21)11-13)12-15-7-8-17(18)23(15)20(25)22-9-2-3-10-22/h4-6,11,15,17H,2-3,7-10,12H2,1H3/t15-,17+/m0/s1
InChIKeyWENVEURZCIOMLM-DOTOQJQBSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.72
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-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 42628158) is methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cccc(Cl)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1.
What is the InChIKey of methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is WENVEURZCIOMLM-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-26-19(24)18-16(13-5-4-6-14(21)11-13)12-15-7-8-17(18)23(15)20(25)22-9-2-3-10-22/h4-6,11,15,17H,2-3,7-10,12H2,1H3/t15-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 374.87 g/mol, XLogP of 3.72, 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-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 42628158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).