(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid

C16H20BrNO4 — CID 122116462

IUPAC(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(Br)c(CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C16H20BrNO4/c1-10-13(16(20)21)4-3-7-18(10)15(19)9-11-8-12(22-2)5-6-14(11)17/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,20,21)/t10-,13-/m0/s1
InChIKeyYGSVKDKCCUOJSQ-GWCFXTLKSA-N
MW370.24 g/mol
LogP2.71
Rot. Bonds4

About (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116462) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116462
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(Br)c(CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C16H20BrNO4/c1-10-13(16(20)21)4-3-7-18(10)15(19)9-11-8-12(22-2)5-6-14(11)17/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,20,21)/t10-,13-/m0/s1
InChIKeyYGSVKDKCCUOJSQ-GWCFXTLKSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115214
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115284
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
CID 114973642
(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116474
2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028156

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122116462) is (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid is COc1ccc(Br)c(CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1.
What is the InChIKey of (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is YGSVKDKCCUOJSQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-10-13(16(20)21)4-3-7-18(10)15(19)9-11-8-12(22-2)5-6-14(11)17/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,20,21)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 370.24 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).