methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate

C32H34F3N3O6 — CID 148878485

About methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate

methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 148878485) has the molecular formula C32H34F3N3O6 and a molecular weight of 613.63 g/mol. Its IUPAC name is methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
• PubChem CID: 148878485
• Molecular Formula: C32H34F3N3O6
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.24
• IUPAC Name: methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(N)=O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C32H34F3N3O6/c1-42-32(41)38-30(29(19-5-9-22(33)10-6-19)20-7-11-23(34)12-8-20)28(39)15-21-3-2-4-27(35)26(21)14-13-25-16-37-24(17-43-25)18-44-31(36)40/h2-12,24-25,29-30,37H,13-18H2,1H3,(H2,36,40)(H,38,41)/t24-,25+,30+/m0/s1
• InChIKey: PCOUJZXRRUVJAL-NHWZYIIXSA-N
• XLogP: 4.16
• TPSA: 128.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate (CID 148878485) is methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(N)=O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?

The InChIKey is PCOUJZXRRUVJAL-NHWZYIIXSA-N. The full InChI is InChI=1S/C32H34F3N3O6/c1-42-32(41)38-30(29(19-5-9-22(33)10-6-19)20-7-11-23(34)12-8-20)28(39)15-21-3-2-4-27(35)26(21)14-13-25-16-37-24(17-43-25)18-44-31(36)40/h2-12,24-25,29-30,37H,13-18H2,1H3,(H2,36,40)(H,38,41)/t24-,25+,30+/m0/s1.

What are the key properties of methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?

methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 613.63 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 148878485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).