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

C21H26F2N4O3 — CID 118613995

IUPACtert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)30-20(28)26-16-7-13(27-8-17-18(9-27)25-11-24-17)10-29-19(16)14-6-12(22)4-5-15(14)23/h4-6,11,13,16,19H,7-10H2,1-3H3,(H,24,25)(H,26,28)/t13-,16+,19-/m1/s1
InChIKeyNDZFVJCZVDENRQ-ACWOFJMJSA-N
MW420.46 g/mol
LogP3.43
Rot. Bonds3

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

tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate (PubChem CID 118613995) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
PubChem CID118613995
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Nametert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)30-20(28)26-16-7-13(27-8-17-18(9-27)25-11-24-17)10-29-19(16)14-6-12(22)4-5-15(14)23/h4-6,11,13,16,19H,7-10H2,1-3H3,(H,24,25)(H,26,28)/t13-,16+,19-/m1/s1
InChIKeyNDZFVJCZVDENRQ-ACWOFJMJSA-N
XLogP3.43
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-ethoxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118614427
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 144979208
tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 118614496
methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 141471864
tert-butyl N-[(2S,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 140670892
tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 144979175
bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)
CID 167708986
tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methylpiperidin-3-yl]carbamate
CID 58431801
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate
CID 164848916
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
CID 157302246
tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate
CID 175619297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate (CID 118613995) is tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3nc[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?
The InChIKey is NDZFVJCZVDENRQ-ACWOFJMJSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-21(2,3)30-20(28)26-16-7-13(27-8-17-18(9-27)25-11-24-17)10-29-19(16)14-6-12(22)4-5-15(14)23/h4-6,11,13,16,19H,7-10H2,1-3H3,(H,24,25)(H,26,28)/t13-,16+,19-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate has a molecular weight of 420.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate is sourced from PubChem (CID 118613995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).