tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate

C16H25FN4O2 — CID 58386800

IUPACtert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CF)CN(c2ccncc2N)C1
InChIInChI=1S/C16H25FN4O2/c1-16(2,3)23-15(22)20-12-6-11(7-17)9-21(10-12)14-4-5-19-8-13(14)18/h4-5,8,11-12H,6-7,9-10,18H2,1-3H3,(H,20,22)
InChIKeyPUVQSWKHCZFHCS-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate (PubChem CID 58386800) has the molecular formula C16H25FN4O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate
PubChem CID58386800
Molecular FormulaC16H25FN4O2
Molecular Weight324.40 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CF)CN(c2ccncc2N)C1
InChIInChI=1S/C16H25FN4O2/c1-16(2,3)23-15(22)20-12-6-11(7-17)9-21(10-12)14-4-5-19-8-13(14)18/h4-5,8,11-12H,6-7,9-10,18H2,1-3H3,(H,20,22)
InChIKeyPUVQSWKHCZFHCS-UHFFFAOYSA-N
XLogP2.35
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate (CID 58386800) is tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(CF)CN(c2ccncc2N)C1.
What is the InChIKey of tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is PUVQSWKHCZFHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2/c1-16(2,3)23-15(22)20-12-6-11(7-17)9-21(10-12)14-4-5-19-8-13(14)18/h4-5,8,11-12H,6-7,9-10,18H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 324.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-amino-4-pyridinyl)-5-(fluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 58386800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).