tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate

C20H31FN4O4 — CID 176911930

IUPACtert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(O)NC3O)cc2F)CC1
InChIInChI=1S/C20H31FN4O4/c1-20(2,3)29-19(28)25-10-8-24(9-11-25)16-6-4-13(12-14(16)21)22-15-5-7-17(26)23-18(15)27/h4,6,12,15,17-18,22-23,26-27H,5,7-11H2,1-3H3
InChIKeyZWCBWEZDHHHCPI-UHFFFAOYSA-N
MW410.49 g/mol
LogP1.68
Rot. Bonds3

About tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 176911930) has the molecular formula C20H31FN4O4 and a molecular weight of 410.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID176911930
Molecular FormulaC20H31FN4O4
Molecular Weight410.49 g/mol
Exact Mass410.23
IUPAC Nametert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(O)NC3O)cc2F)CC1
InChIInChI=1S/C20H31FN4O4/c1-20(2,3)29-19(28)25-10-8-24(9-11-25)16-6-4-13(12-14(16)21)22-15-5-7-17(26)23-18(15)27/h4,6,12,15,17-18,22-23,26-27H,5,7-11H2,1-3H3
InChIKeyZWCBWEZDHHHCPI-UHFFFAOYSA-N
XLogP1.68
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.68
H-Bond Donors ≤ 54
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

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 70930820
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591958
tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 59144397
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
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-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate (CID 176911930) is tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(O)NC3O)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is ZWCBWEZDHHHCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O4/c1-20(2,3)29-19(28)25-10-8-24(9-11-25)16-6-4-13(12-14(16)21)22-15-5-7-17(26)23-18(15)27/h4,6,12,15,17-18,22-23,26-27H,5,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176911930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).