tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid

C14H18F2N2O2 — CID 175824463

IUPACtert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(C2CC(F)(F)C2)nc1
InChIInChI=1S/C14H18F2N2O2/c1-13(2,3)18(12(19)20)10-4-5-11(17-8-10)9-6-14(15,16)7-9/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)
InChIKeyLIGJHDYKGVDQHZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid

tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid (PubChem CID 175824463) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid
PubChem CID175824463
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(C2CC(F)(F)C2)nc1
InChIInChI=1S/C14H18F2N2O2/c1-13(2,3)18(12(19)20)10-4-5-11(17-8-10)9-6-14(15,16)7-9/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)
InChIKeyLIGJHDYKGVDQHZ-UHFFFAOYSA-N
XLogP3.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid?
The IUPAC name of tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid (CID 175824463) is tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid.
What is the SMILES notation for tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid?
The canonical SMILES for tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(C2CC(F)(F)C2)nc1.
What is the InChIKey of tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid?
The InChIKey is LIGJHDYKGVDQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-13(2,3)18(12(19)20)10-4-5-11(17-8-10)9-6-14(15,16)7-9/h4-5,8-9H,6-7H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid?
tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid has a molecular weight of 284.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]carbamic acid is sourced from PubChem (CID 175824463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).