tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate

C21H28FN3O4 — CID 146551877

IUPACtert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)N3CCC(=O)CC3)cc2F)CC1
InChIInChI=1S/C21H28FN3O4/c1-21(2,3)29-20(28)25-12-10-23(11-13-25)18-5-4-15(14-17(18)22)19(27)24-8-6-16(26)7-9-24/h4-5,14H,6-13H2,1-3H3
InChIKeyTZCRBFJTESKVJS-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate (PubChem CID 146551877) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
PubChem CID146551877
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Nametert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)N3CCC(=O)CC3)cc2F)CC1
InChIInChI=1S/C21H28FN3O4/c1-21(2,3)29-20(28)25-12-10-23(11-13-25)18-5-4-15(14-17(18)22)19(27)24-8-6-16(26)7-9-24/h4-5,14H,6-13H2,1-3H3
InChIKeyTZCRBFJTESKVJS-UHFFFAOYSA-N
XLogP2.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]piperazine-1-carboxylate
CID 162443568
tert-butyl 4-[3-fluoro-4-[(4R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoyl]piperazine-1-carboxylate
CID 58484618
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174530999
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate (CID 146551877) is tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)N3CCC(=O)CC3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The InChIKey is TZCRBFJTESKVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-21(2,3)29-20(28)25-12-10-23(11-13-25)18-5-4-15(14-17(18)22)19(27)24-8-6-16(26)7-9-24/h4-5,14H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 146551877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).