tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C25H34N2O4 — CID 166873623

IUPACtert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)Cc2ccccc2)CC1CO
InChIInChI=1S/C25H34N2O4/c1-24(2,3)31-23(29)27-19-25(30,14-22(27)17-28)18-26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22,28,30H,14-19H2,1-3H3
InChIKeyWXMHWTSSEGHQOO-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 166873623) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID166873623
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nametert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)Cc2ccccc2)CC1CO
InChIInChI=1S/C25H34N2O4/c1-24(2,3)31-23(29)27-19-25(30,14-22(27)17-28)18-26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22,28,30H,14-19H2,1-3H3
InChIKeyWXMHWTSSEGHQOO-UHFFFAOYSA-N
XLogP3.42
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11334108
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 126653811
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 155904404
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl 2-[[benzyl(methyl)amino]methyl]-4-oxopiperidine-1-carboxylate
CID 141444126
tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate
CID 102042513
tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate
CID 167717614
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 166873623) is tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)Cc2ccccc2)CC1CO.
What is the InChIKey of tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is WXMHWTSSEGHQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-24(2,3)31-23(29)27-19-25(30,14-22(27)17-28)18-26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22,28,30H,14-19H2,1-3H3.
What are the key properties of tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166873623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).