tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate

C18H22N2O2 — CID 122214685

IUPACtert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccc2ccccc2n1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-12-6-9-16(20)15-11-10-13-7-4-5-8-14(13)19-15/h4-5,7-8,10-11,16H,6,9,12H2,1-3H3/t16-/m0/s1
InChIKeyCMQGLQHDMPRFDJ-INIZCTEOSA-N
MW298.39 g/mol
LogP4.31
Rot. Bonds1

About tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate (PubChem CID 122214685) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate
PubChem CID122214685
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nametert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccc2ccccc2n1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-12-6-9-16(20)15-11-10-13-7-4-5-8-14(13)19-15/h4-5,7-8,10-11,16H,6,9,12H2,1-3H3/t16-/m0/s1
InChIKeyCMQGLQHDMPRFDJ-INIZCTEOSA-N
XLogP4.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate (CID 122214685) is tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc2ccccc2n1.
What is the InChIKey of tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate?
The InChIKey is CMQGLQHDMPRFDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-12-6-9-16(20)15-11-10-13-7-4-5-8-14(13)19-15/h4-5,7-8,10-11,16H,6,9,12H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-quinolin-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122214685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).