methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C19H25N3O4 — CID 25068167

IUPACmethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C19H25N3O4/c1-11-16(12(2)26-20-11)14-10-13-6-7-15(17(14)18(23)25-3)22(13)19(24)21-8-4-5-9-21/h13,15H,4-10H2,1-3H3/t13-,15+/m0/s1
InChIKeyKPJFSNBEAAOVLH-DZGCQCFKSA-N
MW359.43 g/mol
LogP2.67
Rot. Bonds2

About methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068167) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068167
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C19H25N3O4/c1-11-16(12(2)26-20-11)14-10-13-6-7-15(17(14)18(23)25-3)22(13)19(24)21-8-4-5-9-21/h13,15H,4-10H2,1-3H3/t13-,15+/m0/s1
InChIKeyKPJFSNBEAAOVLH-DZGCQCFKSA-N
XLogP2.67
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068167) is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1.
What is the InChIKey of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is KPJFSNBEAAOVLH-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-11-16(12(2)26-20-11)14-10-13-6-7-15(17(14)18(23)25-3)22(13)19(24)21-8-4-5-9-21/h13,15H,4-10H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).