(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid

C8H14BrNO2 — CID 174173440

IUPAC(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1C[C@H](CBr)CCN1C(=O)O
InChIInChI=1S/C8H14BrNO2/c1-6-4-7(5-9)2-3-10(6)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyRXFNRLQGBHYNKS-NKWVEPMBSA-N
MW236.11 g/mol
LogP2.16
Rot. Bonds1

About (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid

(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid (PubChem CID 174173440) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid
PubChem CID174173440
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Name(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1C[C@H](CBr)CCN1C(=O)O
InChIInChI=1S/C8H14BrNO2/c1-6-4-7(5-9)2-3-10(6)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyRXFNRLQGBHYNKS-NKWVEPMBSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylic acid
CID 151002782
3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid
CID 139490802
4-formyl-2-methylpiperidine-1-carboxylic acid
CID 174419817
2-(bromomethyl)azetidine-1-carboxylic acid
CID 154005455
4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
CID 170322242
(2S)-2-methyl-4-morpholin-4-ylpiperidine-1-carboxylic acid
CID 175187897
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
2-(1,2-dimethylpiperidin-4-yl)acetic acid
CID 57247526
2,4-dimethylpiperazine-1-carboxylic acid;hydrochloride
CID 146446814
1-[4-(hydroxymethyl)piperidine-1-carbonyl]-2-methylpiperidine-4-carboxylic acid
CID 106743942
(3S,5R)-4-[[4-(bromomethyl)cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid
CID 170335086

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid (CID 174173440) is (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid is C[C@H]1C[C@H](CBr)CCN1C(=O)O.
What is the InChIKey of (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid?
The InChIKey is RXFNRLQGBHYNKS-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14BrNO2/c1-6-4-7(5-9)2-3-10(6)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)/t6-,7+/m0/s1.
What are the key properties of (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid?
(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid has a molecular weight of 236.11 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 174173440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).