tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane

C23H38FN3O2 — CID 170749699

IUPACtert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(N)cc3F)CC2)CC1
InChIInChI=1S/C21H32FN3O2.C2H6/c1-21(2,3)27-20(26)25-12-8-16(9-13-25)15-6-10-24(11-7-15)19-5-4-17(23)14-18(19)22;1-2/h4-5,14-16H,6-13,23H2,1-3H3;1-2H3
InChIKeyBMDPQGMWUSUHGL-UHFFFAOYSA-N
MW407.57 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane

tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane (PubChem CID 170749699) has the molecular formula C23H38FN3O2 and a molecular weight of 407.57 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
PubChem CID170749699
Molecular FormulaC23H38FN3O2
Molecular Weight407.57 g/mol
Exact Mass407.29
IUPAC Nametert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(N)cc3F)CC2)CC1
InChIInChI=1S/C21H32FN3O2.C2H6/c1-21(2,3)27-20(26)25-12-8-16(9-13-25)15-6-10-24(11-7-15)19-5-4-17(23)14-18(19)22;1-2/h4-5,14-16H,6-13,23H2,1-3H3;1-2H3
InChIKeyBMDPQGMWUSUHGL-UHFFFAOYSA-N
XLogP5.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate
CID 164720679
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
CID 143030755
tert-butyl 4-[1-(2-fluoro-5-isocyanophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178977
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
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-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl 4-(4-amino-2-fluoro-6-methoxyphenyl)piperidine-1-carboxylate
CID 166168193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane (CID 170749699) is tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(N)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane?
The InChIKey is BMDPQGMWUSUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2.C2H6/c1-21(2,3)27-20(26)25-12-8-16(9-13-25)15-6-10-24(11-7-15)19-5-4-17(23)14-18(19)22;1-2/h4-5,14-16H,6-13,23H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane has a molecular weight of 407.57 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 170749699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).