tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate

C15H29F2N3O2 — CID 107243499

IUPACtert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate
SMILESCC(NCCCN1CCN(C(=O)OC(C)(C)C)CC1)C(F)F
InChIInChI=1S/C15H29F2N3O2/c1-12(13(16)17)18-6-5-7-19-8-10-20(11-9-19)14(21)22-15(2,3)4/h12-13,18H,5-11H2,1-4H3
InChIKeyVFWOQTAWVTUGNH-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.17
Rot. Bonds6

About tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate

tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate (PubChem CID 107243499) has the molecular formula C15H29F2N3O2 and a molecular weight of 321.41 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate
PubChem CID107243499
Molecular FormulaC15H29F2N3O2
Molecular Weight321.41 g/mol
Exact Mass321.22
IUPAC Nametert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate
SMILESCC(NCCCN1CCN(C(=O)OC(C)(C)C)CC1)C(F)F
InChIInChI=1S/C15H29F2N3O2/c1-12(13(16)17)18-6-5-7-19-8-10-20(11-9-19)14(21)22-15(2,3)4/h12-13,18H,5-11H2,1-4H3
InChIKeyVFWOQTAWVTUGNH-UHFFFAOYSA-N
XLogP2.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-[2-(1,1-difluoropropan-2-ylamino)ethoxy]piperidine-1-carboxylate
CID 107252356
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
CID 107243487
tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate
CID 55867055
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 107243559
tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate
CID 103781396
tert-butyl 4-[3-[bis(2-methylpropyl)amino]propyl]piperazine-1-carboxylate
CID 121362451
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate (CID 107243499) is tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate is CC(NCCCN1CCN(C(=O)OC(C)(C)C)CC1)C(F)F.
What is the InChIKey of tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate?
The InChIKey is VFWOQTAWVTUGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F2N3O2/c1-12(13(16)17)18-6-5-7-19-8-10-20(11-9-19)14(21)22-15(2,3)4/h12-13,18H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate has a molecular weight of 321.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 107243499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).