tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate

C21H28N2O2 — CID 46904863

IUPACtert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC[C@H](Cc2ccc(-n3cccc3)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O2/c1-16-7-10-19(23(16)20(24)25-21(2,3)4)15-17-8-11-18(12-9-17)22-13-5-6-14-22/h5-6,8-9,11-14,16,19H,7,10,15H2,1-4H3/t16-,19-/m1/s1
InChIKeyNGIJBSOWMLGWIS-VQIMIIECSA-N
MW340.47 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 46904863) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID46904863
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nametert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC[C@H](Cc2ccc(-n3cccc3)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O2/c1-16-7-10-19(23(16)20(24)25-21(2,3)4)15-17-8-11-18(12-9-17)22-13-5-6-14-22/h5-6,8-9,11-14,16,19H,7,10,15H2,1-4H3/t16-,19-/m1/s1
InChIKeyNGIJBSOWMLGWIS-VQIMIIECSA-N
XLogP4.81
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate (CID 46904863) is tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate is C[C@@H]1CC[C@H](Cc2ccc(-n3cccc3)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NGIJBSOWMLGWIS-VQIMIIECSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-7-10-19(23(16)20(24)25-21(2,3)4)15-17-8-11-18(12-9-17)22-13-5-6-14-22/h5-6,8-9,11-14,16,19H,7,10,15H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46904863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).