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Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate

C22H27F2N5O4 — CID 118614033

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc(C(N)=O)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H27F2N5O4/c1-22(2,3)33-21(31)28-15-7-12(10-32-18(15)13-6-11(23)4-5-14(13)24)29-8-16-17(9-29)27-20(26-16)19(25)30/h4-6,12,15,18H,7-10H2,1-3H3,(H2,25,30)(H,26,27)(H,28,31)/t12-,15+,18-/m1/s1
InChIKeyATDWPRJGWZSZQQ-HNJNHCNJSA-N
MW463.49 g/mol
LogP2.53
Rot. Bonds4

About Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate

Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate (PubChem CID 118614033) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
PubChem CID118614033
Molecular FormulaC22H27F2N5O4
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Nametert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc(C(N)=O)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H27F2N5O4/c1-22(2,3)33-21(31)28-15-7-12(10-32-18(15)13-6-11(23)4-5-14(13)24)29-8-16-17(9-29)27-20(26-16)19(25)30/h4-6,12,15,18H,7-10H2,1-3H3,(H2,25,30)(H,26,27)(H,28,31)/t12-,15+,18-/m1/s1
InChIKeyATDWPRJGWZSZQQ-HNJNHCNJSA-N
XLogP2.53
TPSA122.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate (CID 118614033) is tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc(C(N)=O)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The InChIKey is ATDWPRJGWZSZQQ-HNJNHCNJSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-22(2,3)33-21(31)28-15-7-12(10-32-18(15)13-6-11(23)4-5-14(13)24)29-8-16-17(9-29)27-20(26-16)19(25)30/h4-6,12,15,18H,7-10H2,1-3H3,(H2,25,30)(H,26,27)(H,28,31)/t12-,15+,18-/m1/s1.
What are the key properties of Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate has a molecular weight of 463.49 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(2R,3S,5R)-5-(2-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate is sourced from PubChem (CID 118614033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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