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

C47H52F2N2O5 — CID 68562010

IUPACtert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COCc2ccccc2)OC[C@@H]1[C@@H](OCc1ccccc1)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C47H52F2N2O5/c1-47(2,3)56-46(52)51-30-42(33-53-31-37-20-12-6-13-21-37)54-34-44(51)45(55-32-38-22-14-7-15-23-38)43(26-39-24-40(48)27-41(49)25-39)50(28-35-16-8-4-9-17-35)29-36-18-10-5-11-19-36/h4-25,27,42-45H,26,28-34H2,1-3H3/t42-,43?,44-,45+/m1/s1
InChIKeyICEIOHRFMCCQRK-RWLPIMRYSA-N
MW762.94 g/mol
LogP9.39
Rot. Bonds16

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

tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate (PubChem CID 68562010) has the molecular formula C47H52F2N2O5 and a molecular weight of 762.94 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate
PubChem CID68562010
Molecular FormulaC47H52F2N2O5
Molecular Weight762.94 g/mol
Exact Mass762.38
IUPAC Nametert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COCc2ccccc2)OC[C@@H]1[C@@H](OCc1ccccc1)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C47H52F2N2O5/c1-47(2,3)56-46(52)51-30-42(33-53-31-37-20-12-6-13-21-37)54-34-44(51)45(55-32-38-22-14-7-15-23-38)43(26-39-24-40(48)27-41(49)25-39)50(28-35-16-8-4-9-17-35)29-36-18-10-5-11-19-36/h4-25,27,42-45H,26,28-34H2,1-3H3/t42-,43?,44-,45+/m1/s1
InChIKeyICEIOHRFMCCQRK-RWLPIMRYSA-N
XLogP9.39
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.94
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate (CID 68562010) is tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@H](COCc2ccccc2)OC[C@@H]1[C@@H](OCc1ccccc1)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate?
The InChIKey is ICEIOHRFMCCQRK-RWLPIMRYSA-N. The full InChI is InChI=1S/C47H52F2N2O5/c1-47(2,3)56-46(52)51-30-42(33-53-31-37-20-12-6-13-21-37)54-34-44(51)45(55-32-38-22-14-7-15-23-38)43(26-39-24-40(48)27-41(49)25-39)50(28-35-16-8-4-9-17-35)29-36-18-10-5-11-19-36/h4-25,27,42-45H,26,28-34H2,1-3H3/t42-,43?,44-,45+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate?
tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate has a molecular weight of 762.94 g/mol, XLogP of 9.39, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 68562010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).