tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate

C26H34FN3O6 — CID 56977484

IUPACtert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NCC(O)C(O)C(=O)OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C26H34FN3O6/c1-26(2,3)36-25(34)30-13-11-29(12-14-30)21-10-9-19(15-20(21)27)28-16-22(31)23(32)24(33)35-17-18-7-5-4-6-8-18/h4-10,15,22-23,28,31-32H,11-14,16-17H2,1-3H3
InChIKeyWXIHUWVHKOHHEF-UHFFFAOYSA-N
MW503.57 g/mol
LogP2.76
Rot. Bonds8

About tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 56977484) has the molecular formula C26H34FN3O6 and a molecular weight of 503.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID56977484
Molecular FormulaC26H34FN3O6
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Nametert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NCC(O)C(O)C(=O)OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C26H34FN3O6/c1-26(2,3)36-25(34)30-13-11-29(12-14-30)21-10-9-19(15-20(21)27)28-16-22(31)23(32)24(33)35-17-18-7-5-4-6-8-18/h4-10,15,22-23,28,31-32H,11-14,16-17H2,1-3H3
InChIKeyWXIHUWVHKOHHEF-UHFFFAOYSA-N
XLogP2.76
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
CID 135346846
tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 54399053
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 59144397
tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167174425
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-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
CID 159203012
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
CID 20785559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate (CID 56977484) is tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NCC(O)C(O)C(=O)OCc3ccccc3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is WXIHUWVHKOHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O6/c1-26(2,3)36-25(34)30-13-11-29(12-14-30)21-10-9-19(15-20(21)27)28-16-22(31)23(32)24(33)35-17-18-7-5-4-6-8-18/h4-10,15,22-23,28,31-32H,11-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 56977484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).