tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate

C26H34FN3O6 — CID 54399053

IUPACtert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N(CC(O)CO)C(=O)OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C26H34FN3O6/c1-26(2,3)36-24(33)29-13-11-28(12-14-29)23-10-9-20(15-22(23)27)30(16-21(32)17-31)25(34)35-18-19-7-5-4-6-8-19/h4-10,15,21,31-32H,11-14,16-18H2,1-3H3
InChIKeyVMCGKCFQVCDTME-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.38
Rot. Bonds7

About tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 54399053) has the molecular formula C26H34FN3O6 and a molecular weight of 503.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID54399053
Molecular FormulaC26H34FN3O6
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Nametert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N(CC(O)CO)C(=O)OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C26H34FN3O6/c1-26(2,3)36-24(33)29-13-11-28(12-14-29)23-10-9-20(15-22(23)27)30(16-21(32)17-31)25(34)35-18-19-7-5-4-6-8-19/h4-10,15,21,31-32H,11-14,16-18H2,1-3H3
InChIKeyVMCGKCFQVCDTME-UHFFFAOYSA-N
XLogP3.38
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 11961359
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate
CID 70653086
benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
CID 135346846
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
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-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
CID 20785559
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 66700385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate (CID 54399053) is tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N(CC(O)CO)C(=O)OCc3ccccc3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is VMCGKCFQVCDTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O6/c1-26(2,3)36-24(33)29-13-11-28(12-14-29)23-10-9-20(15-22(23)27)30(16-21(32)17-31)25(34)35-18-19-7-5-4-6-8-19/h4-10,15,21,31-32H,11-14,16-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 54399053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).