tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid

C27H35F2N5O5 — CID 174788990

About tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid

tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid (PubChem CID 174788990) has the molecular formula C27H35F2N5O5 and a molecular weight of 547.60 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid
• PubChem CID: 174788990
• Molecular Formula: C27H35F2N5O5
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.26
• IUPAC Name: tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid
• SMILES: Cn1c(C(=O)N2CCOCC2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N(C(=O)O)C(C)(C)C)C1)C2
• InChI: InChI=1S/C27H35F2N5O5/c1-27(2,3)34(26(36)37)21-12-17(15-39-23(21)18-11-16(28)5-6-19(18)29)33-13-20-22(14-33)31(4)24(30-20)25(35)32-7-9-38-10-8-32/h5-6,11,17,21,23H,7-10,12-15H2,1-4H3,(H,36,37)/t17-,21+,23-/m1/s1
• InChIKey: MDSXTDHKCWFHGX-FRGLQRNOSA-N
• XLogP: 3.16
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid (CID 174788990) is tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid is Cn1c(C(=O)N2CCOCC2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N(C(=O)O)C(C)(C)C)C1)C2.

What is the InChIKey of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid?

The InChIKey is MDSXTDHKCWFHGX-FRGLQRNOSA-N. The full InChI is InChI=1S/C27H35F2N5O5/c1-27(2,3)34(26(36)37)21-12-17(15-39-23(21)18-11-16(28)5-6-19(18)29)33-13-20-22(14-33)31(4)24(30-20)25(35)32-7-9-38-10-8-32/h5-6,11,17,21,23H,7-10,12-15H2,1-4H3,(H,36,37)/t17-,21+,23-/m1/s1.

What are the key properties of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid?

tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid has a molecular weight of 547.60 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 174788990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).