tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate

C18H28FN3O2 — CID 59204945

IUPACtert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C18H28FN3O2/c1-18(2,3)24-17(23)21-9-6-13-7-10-22(11-8-13)16-5-4-14(20)12-15(16)19/h4-5,12-13H,6-11,20H2,1-3H3,(H,21,23)
InChIKeyRJOXBIUOQGQIIW-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate (PubChem CID 59204945) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
PubChem CID59204945
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Nametert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C18H28FN3O2/c1-18(2,3)24-17(23)21-9-6-13-7-10-22(11-8-13)16-5-4-14(20)12-15(16)19/h4-5,12-13H,6-11,20H2,1-3H3,(H,21,23)
InChIKeyRJOXBIUOQGQIIW-UHFFFAOYSA-N
XLogP3.54
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate (CID 59204945) is tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CCN(c2ccc(N)cc2F)CC1.
What is the InChIKey of tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate?
The InChIKey is RJOXBIUOQGQIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-18(2,3)24-17(23)21-9-6-13-7-10-22(11-8-13)16-5-4-14(20)12-15(16)19/h4-5,12-13H,6-11,20H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate has a molecular weight of 337.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 59204945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).