4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid

C20H29BrN2O5 — CID 155025896

IUPAC4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESCC(C)N(CC1(O)CCN(C(=O)O)CC1)C(=O)C(Br)COCc1ccccc1
InChIInChI=1S/C20H29BrN2O5/c1-15(2)23(14-20(27)8-10-22(11-9-20)19(25)26)18(24)17(21)13-28-12-16-6-4-3-5-7-16/h3-7,15,17,27H,8-14H2,1-2H3,(H,25,26)
InChIKeyBNCHGTGPFGOQLJ-UHFFFAOYSA-N
MW457.37 g/mol
LogP2.71
Rot. Bonds8

About 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid

4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 155025896) has the molecular formula C20H29BrN2O5 and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid
PubChem CID155025896
Molecular FormulaC20H29BrN2O5
Molecular Weight457.37 g/mol
Exact Mass456.13
IUPAC Name4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESCC(C)N(CC1(O)CCN(C(=O)O)CC1)C(=O)C(Br)COCc1ccccc1
InChIInChI=1S/C20H29BrN2O5/c1-15(2)23(14-20(27)8-10-22(11-9-20)19(25)26)18(24)17(21)13-28-12-16-6-4-3-5-7-16/h3-7,15,17,27H,8-14H2,1-2H3,(H,25,26)
InChIKeyBNCHGTGPFGOQLJ-UHFFFAOYSA-N
XLogP2.71
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 126527358
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
2-bromo-3-phenylmethoxypropanoyl chloride
CID 154663472
benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate
CID 172576280
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
4-methyl-4-[(2-oxo-2-phenylmethoxyethyl)amino]piperidine-1-carboxylic acid
CID 122625042
7-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid
CID 174216671
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
4-hydroxy-4-[(2-hydroxyphenyl)methyl]piperidine-1-carboxylic acid
CID 175280270

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid (CID 155025896) is 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid is CC(C)N(CC1(O)CCN(C(=O)O)CC1)C(=O)C(Br)COCc1ccccc1.
What is the InChIKey of 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is BNCHGTGPFGOQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O5/c1-15(2)23(14-20(27)8-10-22(11-9-20)19(25)26)18(24)17(21)13-28-12-16-6-4-3-5-7-16/h3-7,15,17,27H,8-14H2,1-2H3,(H,25,26).
What are the key properties of 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid?
4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 457.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-3-phenylmethoxypropanoyl)-propan-2-ylamino]methyl]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 155025896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).