tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate

C17H25F2N3O3 — CID 137450863

IUPACtert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccn(C2CCN(CC(F)F)CC2)c1=O
InChIInChI=1S/C17H25F2N3O3/c1-17(2,3)25-16(24)20-13-5-4-8-22(15(13)23)12-6-9-21(10-7-12)11-14(18)19/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,20,24)
InChIKeyRREDZAHXHHALAP-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate

tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 137450863) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate
PubChem CID137450863
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC Nametert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccn(C2CCN(CC(F)F)CC2)c1=O
InChIInChI=1S/C17H25F2N3O3/c1-17(2,3)25-16(24)20-13-5-4-8-22(15(13)23)12-6-9-21(10-7-12)11-14(18)19/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,20,24)
InChIKeyRREDZAHXHHALAP-UHFFFAOYSA-N
XLogP3.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate (CID 137450863) is tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccn(C2CCN(CC(F)F)CC2)c1=O.
What is the InChIKey of tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is RREDZAHXHHALAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3/c1-17(2,3)25-16(24)20-13-5-4-8-22(15(13)23)12-6-9-21(10-7-12)11-14(18)19/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate?
tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 357.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 137450863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).