tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate

C22H31F2N3O2 — CID 123590935

IUPACtert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C(=N\CC1=CC1)NCc1cc(F)ccc1F)C(C)(C)C
InChIInChI=1S/C22H31F2N3O2/c1-21(2,3)18(27-20(28)29-22(4,5)6)19(25-12-14-7-8-14)26-13-15-11-16(23)9-10-17(15)24/h7,9-11,18H,8,12-13H2,1-6H3,(H,25,26)(H,27,28)
InChIKeyAXFOSVFDOKWOTC-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 123590935) has the molecular formula C22H31F2N3O2 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate
PubChem CID123590935
Molecular FormulaC22H31F2N3O2
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C(=N\CC1=CC1)NCc1cc(F)ccc1F)C(C)(C)C
InChIInChI=1S/C22H31F2N3O2/c1-21(2,3)18(27-20(28)29-22(4,5)6)19(25-12-14-7-8-14)26-13-15-11-16(23)9-10-17(15)24/h7,9-11,18H,8,12-13H2,1-6H3,(H,25,26)(H,27,28)
InChIKeyAXFOSVFDOKWOTC-UHFFFAOYSA-N
XLogP4.72
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[5-(2,4-difluorophenyl)-1-propan-2-yl-4,5-dihydroimidazol-2-yl]carbamate
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[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate (CID 123590935) is tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(/C(=N\CC1=CC1)NCc1cc(F)ccc1F)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is AXFOSVFDOKWOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O2/c1-21(2,3)18(27-20(28)29-22(4,5)6)19(25-12-14-7-8-14)26-13-15-11-16(23)9-10-17(15)24/h7,9-11,18H,8,12-13H2,1-6H3,(H,25,26)(H,27,28).
What are the key properties of tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate?
tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 123590935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).