(2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid

C17H26BrN3O2 — CID 66911362

IUPAC(2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@](CNc2ccc(Br)cn2)(C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C17H26BrN3O2/c1-12-7-8-17(16(2,3)4,21(10-12)15(22)23)11-20-14-6-5-13(18)9-19-14/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,19,20)(H,22,23)/t12-,17-/m0/s1
InChIKeyUOBUSLWSPGENRY-SJCJKPOMSA-N
MW384.32 g/mol
LogP4.45
Rot. Bonds3

About (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid

(2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid (PubChem CID 66911362) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid
PubChem CID66911362
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Name(2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@](CNc2ccc(Br)cn2)(C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C17H26BrN3O2/c1-12-7-8-17(16(2,3)4,21(10-12)15(22)23)11-20-14-6-5-13(18)9-19-14/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,19,20)(H,22,23)/t12-,17-/m0/s1
InChIKeyUOBUSLWSPGENRY-SJCJKPOMSA-N
XLogP4.45
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid (CID 66911362) is (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid is C[C@H]1CC[C@](CNc2ccc(Br)cn2)(C(C)(C)C)N(C(=O)O)C1.
What is the InChIKey of (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid?
The InChIKey is UOBUSLWSPGENRY-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-12-7-8-17(16(2,3)4,21(10-12)15(22)23)11-20-14-6-5-13(18)9-19-14/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,19,20)(H,22,23)/t12-,17-/m0/s1.
What are the key properties of (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid?
(2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid has a molecular weight of 384.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66911362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).