tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate

C16H23NO4 — CID 70266467

IUPACtert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1COc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-13(18)9-12(17)11-20-14-7-5-4-6-8-14/h4-8,12-13,18H,9-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyVWGPUPLHCCFJOY-OLZOCXBDSA-N
MW293.36 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 70266467) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
PubChem CID70266467
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1COc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-13(18)9-12(17)11-20-14-7-5-4-6-8-14/h4-8,12-13,18H,9-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyVWGPUPLHCCFJOY-OLZOCXBDSA-N
XLogP2.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 142325511

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate (CID 70266467) is tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1COc1ccccc1.
What is the InChIKey of tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is VWGPUPLHCCFJOY-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-13(18)9-12(17)11-20-14-7-5-4-6-8-14/h4-8,12-13,18H,9-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70266467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).