tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate

C20H31NO4 — CID 175344091

IUPACtert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(O)Cc1ccccc1[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-19(2,3)25-18(23)21-12-8-11-16(21)17(22)15-10-7-6-9-14(15)13-20(4,5)24/h6-7,9-10,16-17,22,24H,8,11-13H2,1-5H3/t16-,17-/m0/s1
InChIKeyHXGLTVHQMLKNPS-IRXDYDNUSA-N
MW349.47 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 175344091) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID175344091
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(O)Cc1ccccc1[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-19(2,3)25-18(23)21-12-8-11-16(21)17(22)15-10-7-6-9-14(15)13-20(4,5)24/h6-7,9-10,16-17,22,24H,8,11-13H2,1-5H3/t16-,17-/m0/s1
InChIKeyHXGLTVHQMLKNPS-IRXDYDNUSA-N
XLogP3.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 21106393
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CID 157344043
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
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2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 175344091) is tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(O)Cc1ccccc1[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HXGLTVHQMLKNPS-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H31NO4/c1-19(2,3)25-18(23)21-12-8-11-16(21)17(22)15-10-7-6-9-14(15)13-20(4,5)24/h6-7,9-10,16-17,22,24H,8,11-13H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175344091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).