tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate

C15H20FN3O4 — CID 125421874

IUPACtert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CN(C(=O)c2ccc(F)nc2)C1
InChIInChI=1S/C15H20FN3O4/c1-14(2,3)23-13(21)18-7-15(22)8-19(9-15)12(20)10-4-5-11(16)17-6-10/h4-6,22H,7-9H2,1-3H3,(H,18,21)
InChIKeyVNLPZZAVMRBFBD-UHFFFAOYSA-N
MW325.34 g/mol
LogP0.93
Rot. Bonds3

About tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate (PubChem CID 125421874) has the molecular formula C15H20FN3O4 and a molecular weight of 325.34 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate
PubChem CID125421874
Molecular FormulaC15H20FN3O4
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Nametert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CN(C(=O)c2ccc(F)nc2)C1
InChIInChI=1S/C15H20FN3O4/c1-14(2,3)23-13(21)18-7-15(22)8-19(9-15)12(20)10-4-5-11(16)17-6-10/h4-6,22H,7-9H2,1-3H3,(H,18,21)
InChIKeyVNLPZZAVMRBFBD-UHFFFAOYSA-N
XLogP0.93
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 139307818
(6-fluoro-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 63979493
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
(6-fluoro-3-pyridinyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63979723
methyl 1-(6-fluoropyridine-3-carbonyl)piperidine-4-carboxylate
CID 63973141
[1-(6-fluoropyridine-3-carbonyl)piperidin-3-yl]methylurea
CID 63978957
8-azaspiro[4.5]decan-8-yl-(6-fluoro-3-pyridinyl)methanone
CID 63977651
tert-butyl N-[[1-[3-amino-5-(3,5-dimethylphenyl)-4-pyridinyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 140684114
tert-butyl 6-(6-fluoro-3-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 70822327
6-fluoro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 103804726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate (CID 125421874) is tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(O)CN(C(=O)c2ccc(F)nc2)C1.
What is the InChIKey of tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate?
The InChIKey is VNLPZZAVMRBFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4/c1-14(2,3)23-13(21)18-7-15(22)8-19(9-15)12(20)10-4-5-11(16)17-6-10/h4-6,22H,7-9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate has a molecular weight of 325.34 g/mol, XLogP of 0.93, 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-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 125421874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).