tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate

C19H27ClFN3O3 — CID 169367824

IUPACtert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(F)cccc2/N=C(/N)CCl)CC1
InChIInChI=1S/C19H27ClFN3O3/c1-19(2,3)27-18(25)24-9-7-13(8-10-24)12-26-17-14(21)5-4-6-15(17)23-16(22)11-20/h4-6,13H,7-12H2,1-3H3,(H2,22,23)
InChIKeyJSAVLMSJULSXIZ-UHFFFAOYSA-N
MW399.89 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate (PubChem CID 169367824) has the molecular formula C19H27ClFN3O3 and a molecular weight of 399.89 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate
PubChem CID169367824
Molecular FormulaC19H27ClFN3O3
Molecular Weight399.89 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(F)cccc2/N=C(/N)CCl)CC1
InChIInChI=1S/C19H27ClFN3O3/c1-19(2,3)27-18(25)24-9-7-13(8-10-24)12-26-17-14(21)5-4-6-15(17)23-16(22)11-20/h4-6,13H,7-12H2,1-3H3,(H2,22,23)
InChIKeyJSAVLMSJULSXIZ-UHFFFAOYSA-N
XLogP4.08
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
CID 169367425
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate
CID 67193895
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate (CID 169367824) is tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2c(F)cccc2/N=C(/N)CCl)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is JSAVLMSJULSXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN3O3/c1-19(2,3)27-18(25)24-9-7-13(8-10-24)12-26-17-14(21)5-4-6-15(17)23-16(22)11-20/h4-6,13H,7-12H2,1-3H3,(H2,22,23).
What are the key properties of tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 399.89 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169367824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).