tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate

C19H25FN2O3 — CID 89169377

IUPACtert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
SMILESC/C=C/c1ccc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H25FN2O3/c1-5-6-14-7-8-16(20)15(13-14)17(23)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b6-5+
InChIKeyFHYPLISGTMZOTM-AATRIKPKSA-N
MW348.42 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate (PubChem CID 89169377) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
PubChem CID89169377
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nametert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
SMILESC/C=C/c1ccc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H25FN2O3/c1-5-6-14-7-8-16(20)15(13-14)17(23)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b6-5+
InChIKeyFHYPLISGTMZOTM-AATRIKPKSA-N
XLogP3.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
CID 167101735
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
[2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137412313
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 156753313
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate
CID 31121968
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol
CID 156753312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate (CID 89169377) is tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate is C/C=C/c1ccc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is FHYPLISGTMZOTM-AATRIKPKSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-5-6-14-7-8-16(20)15(13-14)17(23)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 89169377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).