(3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid

C17H21BrN2O5 — CID 97259694

IUPAC(3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Br)c(C(=O)N(C)CC(=O)N2CCC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C17H21BrN2O5/c1-19(16(22)13-8-12(25-2)5-6-14(13)18)10-15(21)20-7-3-4-11(9-20)17(23)24/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyXEFYGDXXQLQPTC-LLVKDONJSA-N
MW413.27 g/mol
LogP1.85
Rot. Bonds5

About (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid

(3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 97259694) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID97259694
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name(3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Br)c(C(=O)N(C)CC(=O)N2CCC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C17H21BrN2O5/c1-19(16(22)13-8-12(25-2)5-6-14(13)18)10-15(21)20-7-3-4-11(9-20)17(23)24/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyXEFYGDXXQLQPTC-LLVKDONJSA-N
XLogP1.85
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-methoxy-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454534
2-bromo-5-methoxy-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454533
(3S)-1-[2-[(3-methoxythiophene-2-carbonyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 129466589
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689295
1-(2-hydroxy-5-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43355913
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
(3R)-1-[2-[methyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129468518
(3R)-1-[2-[methyl(1,3-thiazole-4-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129466439
1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353631
(3R)-1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120360
(3R)-1-[2-[methyl-(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129470384

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid (CID 97259694) is (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid is COc1ccc(Br)c(C(=O)N(C)CC(=O)N2CCC[C@@H](C(=O)O)C2)c1.
What is the InChIKey of (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is XEFYGDXXQLQPTC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-19(16(22)13-8-12(25-2)5-6-14(13)18)10-15(21)20-7-3-4-11(9-20)17(23)24/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,23,24)/t11-/m1/s1.
What are the key properties of (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 413.27 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97259694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).