methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate

C33H33Cl2FN2O5 — CID 118622936

IUPACmethyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
SMILESCCCC(C(=O)N1CC(C(=O)OC)C1)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H33Cl2FN2O5/c1-3-4-27(31(39)37-18-23(19-37)33(41)42-2)38-29(21-7-11-24(34)12-8-21)30(22-9-13-25(35)14-10-22)43-28(32(38)40)17-20-5-15-26(36)16-6-20/h5-16,23,27-30H,3-4,17-19H2,1-2H3/t27?,28-,29+,30-/m0/s1
InChIKeyIWRKNSSOEDFHSI-ZGISXQDKSA-N
MW627.54 g/mol
LogP6.19
Rot. Bonds9

About methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate

methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate (PubChem CID 118622936) has the molecular formula C33H33Cl2FN2O5 and a molecular weight of 627.54 g/mol. Its IUPAC name is methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
PubChem CID118622936
Molecular FormulaC33H33Cl2FN2O5
Molecular Weight627.54 g/mol
Exact Mass626.18
IUPAC Namemethyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
SMILESCCCC(C(=O)N1CC(C(=O)OC)C1)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H33Cl2FN2O5/c1-3-4-27(31(39)37-18-23(19-37)33(41)42-2)38-29(21-7-11-24(34)12-8-21)30(22-9-13-25(35)14-10-22)43-28(32(38)40)17-20-5-15-26(36)16-6-20/h5-16,23,27-30H,3-4,17-19H2,1-2H3/t27?,28-,29+,30-/m0/s1
InChIKeyIWRKNSSOEDFHSI-ZGISXQDKSA-N
XLogP6.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622935
1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid
CID 123758704
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-cyclopropylsulfonylpentanamide
CID 90357117
2-[2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanal
CID 123473411
ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013
ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 146965949
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 162217890
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
CID 90372044
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-2-(4-chlorophenyl)acetamide
CID 90357801
[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
CID 137355606

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate (CID 118622936) is methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate is CCCC(C(=O)N1CC(C(=O)OC)C1)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate?
The InChIKey is IWRKNSSOEDFHSI-ZGISXQDKSA-N. The full InChI is InChI=1S/C33H33Cl2FN2O5/c1-3-4-27(31(39)37-18-23(19-37)33(41)42-2)38-29(21-7-11-24(34)12-8-21)30(22-9-13-25(35)14-10-22)43-28(32(38)40)17-20-5-15-26(36)16-6-20/h5-16,23,27-30H,3-4,17-19H2,1-2H3/t27?,28-,29+,30-/m0/s1.
What are the key properties of methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate?
methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate has a molecular weight of 627.54 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 118622936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).