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

C46H56F2N2O5 — CID 68561694

IUPACtert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COC2CCCCC2)OC[C@@H]1[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H56F2N2O5/c1-46(2,3)55-45(51)50-30-41(32-52-40-22-14-7-15-23-40)53-33-43(50)44(54-31-36-20-12-6-13-21-36)42(26-37-24-38(47)27-39(48)25-37)49(28-34-16-8-4-9-17-34)29-35-18-10-5-11-19-35/h4-6,8-13,16-21,24-25,27,40-44H,7,14-15,22-23,26,28-33H2,1-3H3/t41-,42+,43-,44+/m1/s1
InChIKeyOPSQAWHTWIRNMF-ZFGQZWTRSA-N
MW754.96 g/mol
LogP9.52
Rot. Bonds15

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

tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate (PubChem CID 68561694) has the molecular formula C46H56F2N2O5 and a molecular weight of 754.96 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
PubChem CID68561694
Molecular FormulaC46H56F2N2O5
Molecular Weight754.96 g/mol
Exact Mass754.42
IUPAC Nametert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COC2CCCCC2)OC[C@@H]1[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H56F2N2O5/c1-46(2,3)55-45(51)50-30-41(32-52-40-22-14-7-15-23-40)53-33-43(50)44(54-31-36-20-12-6-13-21-36)42(26-37-24-38(47)27-39(48)25-37)49(28-34-16-8-4-9-17-34)29-35-18-10-5-11-19-35/h4-6,8-13,16-21,24-25,27,40-44H,7,14-15,22-23,26,28-33H2,1-3H3/t41-,42+,43-,44+/m1/s1
InChIKeyOPSQAWHTWIRNMF-ZFGQZWTRSA-N
XLogP9.52
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,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 (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate (CID 68561694) is tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@H](COC2CCCCC2)OC[C@@H]1[C@@H](OCc1ccccc1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate?
The InChIKey is OPSQAWHTWIRNMF-ZFGQZWTRSA-N. The full InChI is InChI=1S/C46H56F2N2O5/c1-46(2,3)55-45(51)50-30-41(32-52-40-22-14-7-15-23-40)53-33-43(50)44(54-31-36-20-12-6-13-21-36)42(26-37-24-38(47)27-39(48)25-37)49(28-34-16-8-4-9-17-34)29-35-18-10-5-11-19-35/h4-6,8-13,16-21,24-25,27,40-44H,7,14-15,22-23,26,28-33H2,1-3H3/t41-,42+,43-,44+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate?
tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate has a molecular weight of 754.96 g/mol, XLogP of 9.52, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate is sourced from PubChem (CID 68561694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).