tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate

C17H23ClFN3O3 — CID 58793956

IUPACtert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(F)(C(=O)Cl)CC2)ccn1
InChIInChI=1S/C17H23ClFN3O3/c1-16(2,3)25-15(24)21-13-10-12(4-7-20-13)11-22-8-5-17(19,6-9-22)14(18)23/h4,7,10H,5-6,8-9,11H2,1-3H3,(H,20,21,24)
InChIKeyOMTYZKBSGUHCJK-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate (PubChem CID 58793956) has the molecular formula C17H23ClFN3O3 and a molecular weight of 371.84 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
PubChem CID58793956
Molecular FormulaC17H23ClFN3O3
Molecular Weight371.84 g/mol
Exact Mass371.14
IUPAC Nametert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(F)(C(=O)Cl)CC2)ccn1
InChIInChI=1S/C17H23ClFN3O3/c1-16(2,3)25-15(24)21-13-10-12(4-7-20-13)11-22-8-5-17(19,6-9-22)14(18)23/h4,7,10H,5-6,8-9,11H2,1-3H3,(H,20,21,24)
InChIKeyOMTYZKBSGUHCJK-UHFFFAOYSA-N
XLogP3.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 58793975
tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 59506100
tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 89384571
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane
CID 145470615
tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70827004
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 161016282
1-[4-fluoro-1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]butan-1-one
CID 91239121
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 175973282
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate (CID 58793956) is tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(F)(C(=O)Cl)CC2)ccn1.
What is the InChIKey of tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate?
The InChIKey is OMTYZKBSGUHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3/c1-16(2,3)25-15(24)21-13-10-12(4-7-20-13)11-22-8-5-17(19,6-9-22)14(18)23/h4,7,10H,5-6,8-9,11H2,1-3H3,(H,20,21,24).
What are the key properties of tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate has a molecular weight of 371.84 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58793956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).