tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate

C15H24F2N4O2 — CID 107257563

IUPACtert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cncn1C1CC1
InChIInChI=1S/C15H24F2N4O2/c1-14(2,3)23-13(22)20-9-15(16,17)8-18-6-12-7-19-10-21(12)11-4-5-11/h7,10-11,18H,4-6,8-9H2,1-3H3,(H,20,22)
InChIKeyXNVUTBYXHJHJTI-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.47
Rot. Bonds7

About tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257563) has the molecular formula C15H24F2N4O2 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257563
Molecular FormulaC15H24F2N4O2
Molecular Weight330.38 g/mol
Exact Mass330.19
IUPAC Nametert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cncn1C1CC1
InChIInChI=1S/C15H24F2N4O2/c1-14(2,3)23-13(22)20-9-15(16,17)8-18-6-12-7-19-10-21(12)11-4-5-11/h7,10-11,18H,4-6,8-9H2,1-3H3,(H,20,22)
InChIKeyXNVUTBYXHJHJTI-UHFFFAOYSA-N
XLogP2.47
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257563) is tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1cncn1C1CC1.
What is the InChIKey of tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is XNVUTBYXHJHJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N4O2/c1-14(2,3)23-13(22)20-9-15(16,17)8-18-6-12-7-19-10-21(12)11-4-5-11/h7,10-11,18H,4-6,8-9H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 330.38 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).