3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid

C12H21BrN2O3 — CID 67971998

IUPAC3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid
SMILESCC1CCN(C(=O)O)CC1NC(=O)CCCCBr
InChIInChI=1S/C12H21BrN2O3/c1-9-5-7-15(12(17)18)8-10(9)14-11(16)4-2-3-6-13/h9-10H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyZORXYMPZLKQFMH-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.06
Rot. Bonds5

About 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid

3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid (PubChem CID 67971998) has the molecular formula C12H21BrN2O3 and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid
PubChem CID67971998
Molecular FormulaC12H21BrN2O3
Molecular Weight321.22 g/mol
Exact Mass320.07
IUPAC Name3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid
SMILESCC1CCN(C(=O)O)CC1NC(=O)CCCCBr
InChIInChI=1S/C12H21BrN2O3/c1-9-5-7-15(12(17)18)8-10(9)14-11(16)4-2-3-6-13/h9-10H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyZORXYMPZLKQFMH-UHFFFAOYSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid
CID 70922025
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
5-bromo-N-(3-hydroxycyclobutyl)pentanamide
CID 107910240
6-[(1-acetylpiperidin-4-yl)amino]-6-oxohexanoic acid
CID 54868296
tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 130735515
(3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid
CID 139510459
(3S,4R)-3-methyl-4-(methylamino)piperidine-1-carboxylic acid
CID 66707575
5-[(1-acetylpiperidin-4-yl)amino]-5-oxopentanoic acid
CID 54868295
5-bromo-N-[(2-methylcyclopentyl)methyl]pentanamide
CID 107910816
3-fluoro-4-methylpiperidine-1-carboxylic acid
CID 87324536
5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
CID 107907086
N-[1-(5-bromopentanoyl)piperidin-4-yl]-2-methoxyacetamide
CID 114014853

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid?
The IUPAC name of 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid (CID 67971998) is 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid is CC1CCN(C(=O)O)CC1NC(=O)CCCCBr.
What is the InChIKey of 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid?
The InChIKey is ZORXYMPZLKQFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3/c1-9-5-7-15(12(17)18)8-10(9)14-11(16)4-2-3-6-13/h9-10H,2-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid?
3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid has a molecular weight of 321.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopentanoylamino)-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67971998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).