tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate

C21H30F3N3O2 — CID 164720679

IUPACtert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C2CCN(c3ccc(N)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C21H30F3N3O2/c1-20(2,3)29-19(28)27-11-8-16(21(23,24)13-27)14-6-9-26(10-7-14)18-5-4-15(25)12-17(18)22/h4-5,12,14,16H,6-11,13,25H2,1-3H3/t16-/m0/s1
InChIKeyKISVEXKIZXMUNL-INIZCTEOSA-N
MW413.48 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 164720679) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID164720679
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Nametert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C2CCN(c3ccc(N)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C21H30F3N3O2/c1-20(2,3)29-19(28)27-11-8-16(21(23,24)13-27)14-6-9-26(10-7-14)18-5-4-15(25)12-17(18)22/h4-5,12,14,16H,6-11,13,25H2,1-3H3/t16-/m0/s1
InChIKeyKISVEXKIZXMUNL-INIZCTEOSA-N
XLogP4.52
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.52
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 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 164720240
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline
CID 166729786
tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
CID 143030755
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
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-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
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 (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate (CID 164720679) is tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C2CCN(c3ccc(N)cc3F)CC2)C(F)(F)C1.
What is the InChIKey of tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is KISVEXKIZXMUNL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30F3N3O2/c1-20(2,3)29-19(28)27-11-8-16(21(23,24)13-27)14-6-9-26(10-7-14)18-5-4-15(25)12-17(18)22/h4-5,12,14,16H,6-11,13,25H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 164720679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).