tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate

C18H26F2N2O2 — CID 113227594

IUPACtert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCc1ccc(F)c(F)c1
InChIInChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-9-5-4-6-14(22)12-21-11-13-7-8-15(19)16(20)10-13/h7-8,10,14,21H,4-6,9,11-12H2,1-3H3
InChIKeyPPFYOGBZXJXXTM-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 113227594) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID113227594
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Nametert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCc1ccc(F)c(F)c1
InChIInChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-9-5-4-6-14(22)12-21-11-13-7-8-15(19)16(20)10-13/h7-8,10,14,21H,4-6,9,11-12H2,1-3H3
InChIKeyPPFYOGBZXJXXTM-UHFFFAOYSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248932
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172784
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106633702
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate (CID 113227594) is tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNCc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is PPFYOGBZXJXXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-9-5-4-6-14(22)12-21-11-13-7-8-15(19)16(20)10-13/h7-8,10,14,21H,4-6,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 113227594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).