3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid

C16H21BrN2O3 — CID 122018019

IUPAC3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid
SMILESCC1(c2cccc(Br)c2)CCN(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C16H21BrN2O3/c1-16(12-3-2-4-13(17)11-12)6-9-19(10-7-16)15(22)18-8-5-14(20)21/h2-4,11H,5-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyGUVJOAPVIZVUKA-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.99
Rot. Bonds4

About 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid

3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018019) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid
PubChem CID122018019
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid
SMILESCC1(c2cccc(Br)c2)CCN(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C16H21BrN2O3/c1-16(12-3-2-4-13(17)11-12)6-9-19(10-7-16)15(22)18-8-5-14(20)21/h2-4,11H,5-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyGUVJOAPVIZVUKA-UHFFFAOYSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
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3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
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2-[1-(3-bromophenyl)cyclopentyl]acetic acid
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CID 122018412
(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
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N-[2-(3-bromophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 108901581
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256916
4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid
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7-[(4,4-dimethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 62931364
[1-(3-bromophenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 134034309

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid (CID 122018019) is 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid is CC1(c2cccc(Br)c2)CCN(C(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is GUVJOAPVIZVUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-16(12-3-2-4-13(17)11-12)6-9-19(10-7-16)15(22)18-8-5-14(20)21/h2-4,11H,5-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid?
3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 369.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).