2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid

C17H22BrNO4 — CID 119178495

IUPAC2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid
SMILESCC(C)Oc1cc(Br)cc(C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C17H22BrNO4/c1-11(2)23-15-9-13(8-14(18)10-15)17(22)19-5-3-12(4-6-19)7-16(20)21/h8-12H,3-7H2,1-2H3,(H,20,21)
InChIKeyJUJIHJWTCMHDHC-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.56
Rot. Bonds5

About 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid

2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid (PubChem CID 119178495) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid
PubChem CID119178495
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid
SMILESCC(C)Oc1cc(Br)cc(C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C17H22BrNO4/c1-11(2)23-15-9-13(8-14(18)10-15)17(22)19-5-3-12(4-6-19)7-16(20)21/h8-12H,3-7H2,1-2H3,(H,20,21)
InChIKeyJUJIHJWTCMHDHC-UHFFFAOYSA-N
XLogP3.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119623046
2-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 107938177
(2R)-4-(3-bromo-5-propan-2-yloxybenzoyl)morpholine-2-carboxylic acid
CID 129468666
(3,5-dibromophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107980414
2-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]acetic acid
CID 120684670
[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 63397763
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
1-(3-bromo-5-propan-2-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122113418
2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 154836645
(3-bromo-5-propan-2-yloxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119471332
(3,5-dibromophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107973305
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid (CID 119178495) is 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid is CC(C)Oc1cc(Br)cc(C(=O)N2CCC(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is JUJIHJWTCMHDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-11(2)23-15-9-13(8-14(18)10-15)17(22)19-5-3-12(4-6-19)7-16(20)21/h8-12H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid?
2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 384.27 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-5-propan-2-yloxybenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).