tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate

C17H25NO3 — CID 10402040

IUPACtert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@H](CCc2cccc(O)c2)N1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)15-10-9-13(18-15)8-7-12-5-4-6-14(19)11-12/h4-6,11,13,15,18-19H,7-10H2,1-3H3/t13-,15-/m1/s1
InChIKeyVUHVDYCGVZBXQV-UKRRQHHQSA-N
MW291.39 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate

tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate (PubChem CID 10402040) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate
PubChem CID10402040
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@H](CCc2cccc(O)c2)N1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)15-10-9-13(18-15)8-7-12-5-4-6-14(19)11-12/h4-6,11,13,15,18-19H,7-10H2,1-3H3/t13-,15-/m1/s1
InChIKeyVUHVDYCGVZBXQV-UKRRQHHQSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate (CID 10402040) is tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CC[C@@H](CCc2cccc(O)c2)N1.
What is the InChIKey of tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is VUHVDYCGVZBXQV-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)15-10-9-13(18-15)8-7-12-5-4-6-14(19)11-12/h4-6,11,13,15,18-19H,7-10H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate?
tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10402040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).