1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid

C17H22BrNO4 — CID 122113418

IUPAC1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC(C)Oc1cc(Br)cc(C(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C17H22BrNO4/c1-10(2)23-15-7-13(6-14(18)8-15)16(20)19-9-12(17(21)22)5-4-11(19)3/h6-8,10-12H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyMQFQXIMWFKFQNX-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.56
Rot. Bonds4

About 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid

1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113418) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122113418
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC(C)Oc1cc(Br)cc(C(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C17H22BrNO4/c1-10(2)23-15-7-13(6-14(18)8-15)16(20)19-9-12(17(21)22)5-4-11(19)3/h6-8,10-12H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyMQFQXIMWFKFQNX-UHFFFAOYSA-N
XLogP3.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-propan-2-yloxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119471332
(2R)-4-(3-bromo-5-propan-2-yloxybenzoyl)morpholine-2-carboxylic acid
CID 129468666
2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid
CID 119178495
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
1-(5-chloro-6-ethoxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112919
1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113905
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
3-(2-ethylpiperidine-1-carbonyl)-5-propan-2-yloxybenzoic acid
CID 58738124
1-(3,4-dimethyl-5-sulfamoylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122114271
6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
CID 122083617
(3-bromo-5-propan-2-yloxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119623046

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid (CID 122113418) is 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid is CC(C)Oc1cc(Br)cc(C(=O)N2CC(C(=O)O)CCC2C)c1.
What is the InChIKey of 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is MQFQXIMWFKFQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-10(2)23-15-7-13(6-14(18)8-15)16(20)19-9-12(17(21)22)5-4-11(19)3/h6-8,10-12H,4-5,9H2,1-3H3,(H,21,22).
What are the key properties of 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid?
1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 384.27 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).