tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate

C15H21NO2 — CID 15837692

IUPACtert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(c2ccccc2)N1
InChIInChI=1S/C15H21NO2/c1-15(2,3)18-14(17)13-10-9-12(16-13)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3/t12?,13-/m0/s1
InChIKeyQMAKALIREQLSSP-ABLWVSNPSA-N
MW247.34 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate

tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 15837692) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
PubChem CID15837692
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nametert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(c2ccccc2)N1
InChIInChI=1S/C15H21NO2/c1-15(2,3)18-14(17)13-10-9-12(16-13)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3/t12?,13-/m0/s1
InChIKeyQMAKALIREQLSSP-ABLWVSNPSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,6R)-6-phenylpiperidine-2-carboxylate
CID 10659095
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 70544231
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
(2S,5R)-N-methyl-5-phenylpyrrolidine-2-carboxamide;hydrochloride
CID 146049803
tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate
CID 90886408
tert-butyl (4S)-2-oxo-4-phenylimidazolidine-1-carboxylate
CID 155394671
6-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90725204
tert-butyl 2-methyl-4-phenylimidazolidine-1-carboxylate
CID 155385115
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
CID 70085828

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate (CID 15837692) is tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(c2ccccc2)N1.
What is the InChIKey of tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is QMAKALIREQLSSP-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2,3)18-14(17)13-10-9-12(16-13)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate?
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 15837692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).