tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate

C16H23NO4 — CID 59838273

IUPACtert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-8,12,14,18H,9-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyKQXJVGJKCCKERE-JSGCOSHPSA-N
MW293.36 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate (PubChem CID 59838273) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate
PubChem CID59838273
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-8,12,14,18H,9-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyKQXJVGJKCCKERE-JSGCOSHPSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate (CID 59838273) is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate?
The InChIKey is KQXJVGJKCCKERE-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-8,12,14,18H,9-11H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-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 (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59838273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).