tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate

C18H26FN3O3 — CID 118427894

IUPACtert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2cc(NC=O)ccc2F)CC1
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)12-22-8-6-21(7-9-22)11-14-10-15(20-13-23)4-5-16(14)19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,23)
InChIKeySMBLRYPEASVWSZ-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.85
Rot. Bonds6

About tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate (PubChem CID 118427894) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate
PubChem CID118427894
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Nametert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2cc(NC=O)ccc2F)CC1
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)12-22-8-6-21(7-9-22)11-14-10-15(20-13-23)4-5-16(14)19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,23)
InChIKeySMBLRYPEASVWSZ-UHFFFAOYSA-N
XLogP1.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate
CID 118429293
tert-butyl 2-[4-[[4-(methylamino)phenyl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134831321
tert-butyl 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate
CID 118428040
tert-butyl 2-fluoro-5-formamidobenzoate
CID 168651707
tert-butyl 2-[4-[(4-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetate
CID 126497740
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 8771407
(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
CID 123695453
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate (CID 118427894) is tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(Cc2cc(NC=O)ccc2F)CC1.
What is the InChIKey of tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate?
The InChIKey is SMBLRYPEASVWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)12-22-8-6-21(7-9-22)11-14-10-15(20-13-23)4-5-16(14)19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate has a molecular weight of 351.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 118427894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).