methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate

C9H16BrNO3 — CID 81100552

IUPACmethyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCCC(O)C1
InChIInChI=1S/C9H16BrNO3/c1-14-9(13)8(10)6-11-4-2-3-7(12)5-11/h7-8,12H,2-6H2,1H3
InChIKeyLPYHCRAQVLUKHR-UHFFFAOYSA-N
MW266.13 g/mol
LogP0.38
Rot. Bonds3

About methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate

methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate (PubChem CID 81100552) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
PubChem CID81100552
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Namemethyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCCC(O)C1
InChIInChI=1S/C9H16BrNO3/c1-14-9(13)8(10)6-11-4-2-3-7(12)5-11/h7-8,12H,2-6H2,1H3
InChIKeyLPYHCRAQVLUKHR-UHFFFAOYSA-N
XLogP0.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
methyl 2-bromo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 81100758
methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199531
(3S)-1-[(2S)-2-aminopropyl]piperidin-3-ol
CID 124547059
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
CID 81100239
ethyl 3-hydroxy-4-(3-hydroxypiperidin-1-yl)butanoate
CID 82769218
(3S)-1-(2-hydroxy-3-methoxypropyl)piperidin-3-ol
CID 107226168
methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate
CID 81100236
methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
CID 81098657
methyl (2R)-2-methyl-3-[(3S)-3-methylpiperidin-1-yl]propanoate
CID 93035160
methyl 2-[[2-[(3S)-3-hydroxypiperidin-1-yl]acetyl]amino]-4-methylpentanoate
CID 107225603
methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 81100436

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate (CID 81100552) is methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate is COC(=O)C(Br)CN1CCCC(O)C1.
What is the InChIKey of methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate?
The InChIKey is LPYHCRAQVLUKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-14-9(13)8(10)6-11-4-2-3-7(12)5-11/h7-8,12H,2-6H2,1H3.
What are the key properties of methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate?
methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate has a molecular weight of 266.13 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate is sourced from PubChem (CID 81100552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).