(2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid

C9H14BrNO3 — CID 87470345

IUPAC(2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid
SMILESO=C(CBr)C[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C9H14BrNO3/c10-6-8(12)5-7-3-1-2-4-11(7)9(13)14/h7H,1-6H2,(H,13,14)/t7-/m0/s1
InChIKeyXAGWZZFXYPQHJH-ZETCQYMHSA-N
MW264.12 g/mol
LogP1.87
Rot. Bonds3

About (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid

(2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid (PubChem CID 87470345) has the molecular formula C9H14BrNO3 and a molecular weight of 264.12 g/mol. Its IUPAC name is (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid
PubChem CID87470345
Molecular FormulaC9H14BrNO3
Molecular Weight264.12 g/mol
Exact Mass263.02
IUPAC Name(2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid
SMILESO=C(CBr)C[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C9H14BrNO3/c10-6-8(12)5-7-3-1-2-4-11(7)9(13)14/h7H,1-6H2,(H,13,14)/t7-/m0/s1
InChIKeyXAGWZZFXYPQHJH-ZETCQYMHSA-N
XLogP1.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(aminomethyl)piperidine-1-carboxylic acid
CID 67494395
2-(2-chloroethyl)piperidine-1-carboxylic acid
CID 53441587
(2S)-2-(cyanomethyl)piperidine-1-carboxylic acid
CID 175271625
2-(2-oxoethyl)pyrrolidine-1-carboxylic acid
CID 87391824
2-(3-chloropropyl)piperidine-1-carboxylic acid
CID 68868477
2-(bromomethyl)azetidine-1-carboxylic acid
CID 154005455
methyl (2S)-2-(2-oxopentyl)piperidine-1-carboxylate
CID 10513498
2-nonylpiperidine-1-carboxylic acid
CID 69469776
(2R)-2-(2-bromoacetyl)pyrrolidine-1-carboxylic acid
CID 126526083
2-[1-(piperidine-1-carbonyl)piperidin-2-yl]acetic acid
CID 61181297
2-bromo-1-(2-propylpiperidin-1-yl)ethanone
CID 83053246
[2-(bromomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 80660817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid (CID 87470345) is (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid is O=C(CBr)C[C@@H]1CCCCN1C(=O)O.
What is the InChIKey of (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid?
The InChIKey is XAGWZZFXYPQHJH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14BrNO3/c10-6-8(12)5-7-3-1-2-4-11(7)9(13)14/h7H,1-6H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid?
(2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid has a molecular weight of 264.12 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-2-oxopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87470345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).