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

C15H21NO3 — CID 59856271

IUPACtert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyHDSXAVJRWGKVDK-OLZOCXBDSA-N
MW263.34 g/mol
LogP2.38
Rot. Bonds1

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

tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate (PubChem CID 59856271) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate
PubChem CID59856271
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyHDSXAVJRWGKVDK-OLZOCXBDSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate (CID 59856271) is tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is HDSXAVJRWGKVDK-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12(13(17)10-16)11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-hydroxy-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59856271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).