tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate

C32H38F2N2O3 — CID 57496038

IUPACtert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C[C@@H](C(O)c1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H38F2N2O3/c1-32(2,3)39-31(38)36-16-10-15-28(36)20-29(30(37)25-17-26(33)19-27(34)18-25)35(21-23-11-6-4-7-12-23)22-24-13-8-5-9-14-24/h4-9,11-14,17-19,28-30,37H,10,15-16,20-22H2,1-3H3/t28?,29-,30?/m0/s1
InChIKeyNYEJPZKNQZZKRH-GBYJYRDPSA-N
MW536.66 g/mol
LogP6.86
Rot. Bonds9

About tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate (PubChem CID 57496038) has the molecular formula C32H38F2N2O3 and a molecular weight of 536.66 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate
PubChem CID57496038
Molecular FormulaC32H38F2N2O3
Molecular Weight536.66 g/mol
Exact Mass536.29
IUPAC Nametert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C[C@@H](C(O)c1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H38F2N2O3/c1-32(2,3)39-31(38)36-16-10-15-28(36)20-29(30(37)25-17-26(33)19-27(34)18-25)35(21-23-11-6-4-7-12-23)22-24-13-8-5-9-14-24/h4-9,11-14,17-19,28-30,37H,10,15-16,20-22H2,1-3H3/t28?,29-,30?/m0/s1
InChIKeyNYEJPZKNQZZKRH-GBYJYRDPSA-N
XLogP6.86
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate (CID 57496038) is tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C[C@@H](C(O)c1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is NYEJPZKNQZZKRH-GBYJYRDPSA-N. The full InChI is InChI=1S/C32H38F2N2O3/c1-32(2,3)39-31(38)36-16-10-15-28(36)20-29(30(37)25-17-26(33)19-27(34)18-25)35(21-23-11-6-4-7-12-23)22-24-13-8-5-9-14-24/h4-9,11-14,17-19,28-30,37H,10,15-16,20-22H2,1-3H3/t28?,29-,30?/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 536.66 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57496038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).