tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate

C47H58F2N2O4 — CID 68990704

IUPACtert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCC2CCCCC2)OCC1C(OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C47H58F2N2O4/c1-47(2,3)55-46(52)51-32-42(25-24-35-16-8-4-9-17-35)53-34-44(51)45(54-33-38-22-14-7-15-23-38)43(28-39-26-40(48)29-41(49)27-39)50(30-36-18-10-5-11-19-36)31-37-20-12-6-13-21-37/h5-7,10-15,18-23,26-27,29,35,42-45H,4,8-9,16-17,24-25,28,30-34H2,1-3H3/t42-,43-,44?,45?/m0/s1
InChIKeyJIOACGKUYQRJAW-BREBOGHISA-N
MW752.99 g/mol
LogP10.53
Rot. Bonds15

About tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate

tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate (PubChem CID 68990704) has the molecular formula C47H58F2N2O4 and a molecular weight of 752.99 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
PubChem CID68990704
Molecular FormulaC47H58F2N2O4
Molecular Weight752.99 g/mol
Exact Mass752.44
IUPAC Nametert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCC2CCCCC2)OCC1C(OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C47H58F2N2O4/c1-47(2,3)55-46(52)51-32-42(25-24-35-16-8-4-9-17-35)53-34-44(51)45(54-33-38-22-14-7-15-23-38)43(28-39-26-40(48)29-41(49)27-39)50(30-36-18-10-5-11-19-36)31-37-20-12-6-13-21-37/h5-7,10-15,18-23,26-27,29,35,42-45H,4,8-9,16-17,24-25,28,30-34H2,1-3H3/t42-,43-,44?,45?/m0/s1
InChIKeyJIOACGKUYQRJAW-BREBOGHISA-N
XLogP10.53
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate (CID 68990704) is tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCC2CCCCC2)OCC1C(OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate?
The InChIKey is JIOACGKUYQRJAW-BREBOGHISA-N. The full InChI is InChI=1S/C47H58F2N2O4/c1-47(2,3)55-46(52)51-32-42(25-24-35-16-8-4-9-17-35)53-34-44(51)45(54-33-38-22-14-7-15-23-38)43(28-39-26-40(48)29-41(49)27-39)50(30-36-18-10-5-11-19-36)31-37-20-12-6-13-21-37/h5-7,10-15,18-23,26-27,29,35,42-45H,4,8-9,16-17,24-25,28,30-34H2,1-3H3/t42-,43-,44?,45?/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate?
tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate has a molecular weight of 752.99 g/mol, XLogP of 10.53, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate is sourced from PubChem (CID 68990704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).