tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate

C15H21BrFN3O2 — CID 134357753

IUPACtert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cncc(Br)c2)[C@@H](F)C1
InChIInChI=1S/C15H21BrFN3O2/c1-15(2,3)22-14(21)20-5-4-13(12(17)9-20)19-11-6-10(16)7-18-8-11/h6-8,12-13,19H,4-5,9H2,1-3H3/t12-,13?/m0/s1
InChIKeyAKUIJSFHCWLJKF-UEWDXFNNSA-N
MW374.25 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 134357753) has the molecular formula C15H21BrFN3O2 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID134357753
Molecular FormulaC15H21BrFN3O2
Molecular Weight374.25 g/mol
Exact Mass373.08
IUPAC Nametert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cncc(Br)c2)[C@@H](F)C1
InChIInChI=1S/C15H21BrFN3O2/c1-15(2,3)22-14(21)20-5-4-13(12(17)9-20)19-11-6-10(16)7-18-8-11/h6-8,12-13,19H,4-5,9H2,1-3H3/t12-,13?/m0/s1
InChIKeyAKUIJSFHCWLJKF-UEWDXFNNSA-N
XLogP3.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate (CID 134357753) is tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cncc(Br)c2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is AKUIJSFHCWLJKF-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H21BrFN3O2/c1-15(2,3)22-14(21)20-5-4-13(12(17)9-20)19-11-6-10(16)7-18-8-11/h6-8,12-13,19H,4-5,9H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 134357753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).