tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate

C17H25NO3 — CID 102179479

IUPACtert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](O)[C@@H](c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C17H25NO3/c1-11-12(2)18(16(20)21-17(3,4)5)14(15(11)19)13-9-7-6-8-10-13/h6-12,14-15,19H,1-5H3/t11-,12-,14+,15-/m0/s1
InChIKeyYNSIOGRCPRVQPZ-VIRABCJISA-N
MW291.39 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate (PubChem CID 102179479) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate
PubChem CID102179479
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](O)[C@@H](c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C17H25NO3/c1-11-12(2)18(16(20)21-17(3,4)5)14(15(11)19)13-9-7-6-8-10-13/h6-12,14-15,19H,1-5H3/t11-,12-,14+,15-/m0/s1
InChIKeyYNSIOGRCPRVQPZ-VIRABCJISA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate (CID 102179479) is tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate is C[C@@H]1[C@H](O)[C@@H](c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate?
The InChIKey is YNSIOGRCPRVQPZ-VIRABCJISA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-12(2)18(16(20)21-17(3,4)5)14(15(11)19)13-9-7-6-8-10-13/h6-12,14-15,19H,1-5H3/t11-,12-,14+,15-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102179479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).