tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate

C53H75BrF3N9O8 — CID 159974945

IUPACtert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCCC3=O)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)CCCBr)cc2F)CC1
InChIInChI=1S/C19H27BrFN3O3.C19H26FN3O3.C15H22FN3O2/c1-19(2,3)27-18(26)24-11-9-23(10-12-24)16-7-6-14(13-15(16)21)22-17(25)5-4-8-20;1-19(2,3)26-18(25)22-11-9-21(10-12-22)16-7-6-14(13-15(16)20)23-8-4-5-17(23)24;1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,25);6-7,13H,4-5,8-12H2,1-3H3;4-5,10H,6-9,17H2,1-3H3
InChIKeyOFAKWLOOHRJNIL-UHFFFAOYSA-N
MW1103.14 g/mol
LogP9.47
Rot. Bonds8

About tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate (PubChem CID 159974945) has the molecular formula C53H75BrF3N9O8 and a molecular weight of 1103.14 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate
PubChem CID159974945
Molecular FormulaC53H75BrF3N9O8
Molecular Weight1103.14 g/mol
Exact Mass1101.49
IUPAC Nametert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCCC3=O)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)CCCBr)cc2F)CC1
InChIInChI=1S/C19H27BrFN3O3.C19H26FN3O3.C15H22FN3O2/c1-19(2,3)27-18(26)24-11-9-23(10-12-24)16-7-6-14(13-15(16)21)22-17(25)5-4-8-20;1-19(2,3)26-18(25)22-11-9-21(10-12-22)16-7-6-14(13-15(16)20)23-8-4-5-17(23)24;1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,25);6-7,13H,4-5,8-12H2,1-3H3;4-5,10H,6-9,17H2,1-3H3
InChIKeyOFAKWLOOHRJNIL-UHFFFAOYSA-N
XLogP9.47
TPSA173.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.14
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 59144397
tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 70930820
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate
CID 146146034
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
CID 143030755
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate (CID 159974945) is tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCCC3=O)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)CCCBr)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is OFAKWLOOHRJNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrFN3O3.C19H26FN3O3.C15H22FN3O2/c1-19(2,3)27-18(26)24-11-9-23(10-12-24)16-7-6-14(13-15(16)21)22-17(25)5-4-8-20;1-19(2,3)26-18(25)22-11-9-21(10-12-22)16-7-6-14(13-15(16)20)23-8-4-5-17(23)24;1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,25);6-7,13H,4-5,8-12H2,1-3H3;4-5,10H,6-9,17H2,1-3H3.
What are the key properties of tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 1103.14 g/mol, XLogP of 9.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(4-bromobutanoylamino)-2-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 159974945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).