tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate

C18H25BrFN3O3 — CID 171815945

IUPACtert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate
SMILESCC(=O)N1CCC(N(Cc2ccnc(Br)c2F)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrFN3O3/c1-12(24)22-9-6-14(7-10-22)23(17(25)26-18(2,3)4)11-13-5-8-21-16(19)15(13)20/h5,8,14H,6-7,9-11H2,1-4H3
InChIKeyXEHXDVHZSNWNAJ-UHFFFAOYSA-N
MW430.32 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate (PubChem CID 171815945) has the molecular formula C18H25BrFN3O3 and a molecular weight of 430.32 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate
PubChem CID171815945
Molecular FormulaC18H25BrFN3O3
Molecular Weight430.32 g/mol
Exact Mass429.11
IUPAC Nametert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate
SMILESCC(=O)N1CCC(N(Cc2ccnc(Br)c2F)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrFN3O3/c1-12(24)22-9-6-14(7-10-22)23(17(25)26-18(2,3)4)11-13-5-8-21-16(19)15(13)20/h5,8,14H,6-7,9-11H2,1-4H3
InChIKeyXEHXDVHZSNWNAJ-UHFFFAOYSA-N
XLogP3.73
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-((pyridin-4-ylmethyl)amino)piperidine-1-carboxylate
CID 2761047
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
Tert-butyl 4-(2-fluoropyridin-3-yl)piperidine-1-carboxylate
CID 138487988
tert-butyl N-[2-(2-bromopyridin-4-yl)ethyl]carbamate
CID 165935017
Tert-butyl 4-(2-fluoropyridin-4-yl)piperidine-1-carboxylate
CID 68425226
tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
CID 162413027
tert-Butyl 2-(pyridin-3-yl)piperidine-1-carboxylate
CID 11032699
rac-N-Boc Anatabine
CID 46780854
tert-Butyl (S)-2-(pyridin-3-yl)piperidine-1-carboxylate
CID 51041871
Tert-butyl 4-[(2-fluoro-3-pyridinyl)methyl]piperidine-1-carboxylate
CID 19698666
1-Boc-4-[2-(3-fluoropyridin-4-yl)ethyl]piperazine
CID 22321629
tert-butyl N-[2-[4-[2-(3-fluoro-4-pyridinyl)ethyl]piperazin-1-yl]-2-oxoethyl]-N-phenylcarbamate
CID 22321731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate (CID 171815945) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate is CC(=O)N1CCC(N(Cc2ccnc(Br)c2F)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate?
The InChIKey is XEHXDVHZSNWNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN3O3/c1-12(24)22-9-6-14(7-10-22)23(17(25)26-18(2,3)4)11-13-5-8-21-16(19)15(13)20/h5,8,14H,6-7,9-11H2,1-4H3.
What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate?
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate has a molecular weight of 430.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-bromo-3-fluoro-4-pyridinyl)methyl]carbamate is sourced from PubChem (CID 171815945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).