tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate

C16H24FN3O2 — CID 53255761

IUPACtert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(F)cc2N)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-12(7-9-20)19-14-5-4-11(17)10-13(14)18/h4-5,10,12,19H,6-9,18H2,1-3H3
InChIKeyNWSVIWVVPNTIQK-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate

tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate (PubChem CID 53255761) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate
PubChem CID53255761
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(F)cc2N)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-12(7-9-20)19-14-5-4-11(17)10-13(14)18/h4-5,10,12,19H,6-9,18H2,1-3H3
InChIKeyNWSVIWVVPNTIQK-UHFFFAOYSA-N
XLogP3.22
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-Boc-4-AP
CID 1491502
Opaviraline
CID 154048
Ethyl 4-{3-[(3,4-difluorophenyl)amino]-3-oxopropyl}piperazine-1-carboxylate
CID 719532
Ethyl 4-(2-((4-fluorophenyl)amino)-2-oxoethyl)piperazine-1-carboxylate
CID 931206
Ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2441116
N-(4-fluorophenyl)-2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]acetamide
CID 9467018
Ethyl 4-[(4-fluorophenyl)amino]-1-piperidinecarboxylate
CID 868477
para-fluoro Norfentanyl
CID 10610682
N-Boc Norfentanyl
CID 129076809
butyl (2S)-2-ethyl-7-fluoro-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
CID 44332183
butan-2-yl (2S)-2-ethyl-7-fluoro-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
CID 44332194
2-methylpropyl (2S)-2-ethyl-7-fluoro-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
CID 44332195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate (CID 53255761) is tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(F)cc2N)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate?
The InChIKey is NWSVIWVVPNTIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-12(7-9-20)19-14-5-4-11(17)10-13(14)18/h4-5,10,12,19H,6-9,18H2,1-3H3.
What are the key properties of tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-4-fluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 53255761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).