tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate

C32H36N2O3 — CID 69334638

IUPACtert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1CC(C(O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H36N2O3/c1-32(2,3)37-31(36)34-21-13-20-28(34)22-29(30(35)27-18-11-6-12-19-27)33(23-25-14-7-4-8-15-25)24-26-16-9-5-10-17-26/h4-21,29-30,35H,22-24H2,1-3H3
InChIKeyOMORWSLRJIVQFI-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.62
Rot. Bonds9

About tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate

tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate (PubChem CID 69334638) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate
PubChem CID69334638
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Nametert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1CC(C(O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H36N2O3/c1-32(2,3)37-31(36)34-21-13-20-28(34)22-29(30(35)27-18-11-6-12-19-27)33(23-25-14-7-4-8-15-25)24-26-16-9-5-10-17-26/h4-21,29-30,35H,22-24H2,1-3H3
InChIKeyOMORWSLRJIVQFI-UHFFFAOYSA-N
XLogP6.62
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrole-1-carboxylate
CID 140967024
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
CID 10927048
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
CID 131744647
2-[benzyl-[methoxy(phenyl)methyl]amino]acetic acid
CID 174418902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate (CID 69334638) is tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1CC(C(O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate?
The InChIKey is OMORWSLRJIVQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-32(2,3)37-31(36)34-21-13-20-28(34)22-29(30(35)27-18-11-6-12-19-27)33(23-25-14-7-4-8-15-25)24-26-16-9-5-10-17-26/h4-21,29-30,35H,22-24H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate?
tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate has a molecular weight of 496.65 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate is sourced from PubChem (CID 69334638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).