4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid

C18H22BrNO4 — CID 10834544

IUPAC4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C18H22BrNO4/c1-18(2,3)24-17(23)20-10-8-13(9-11-20)15(19)12-4-6-14(7-5-12)16(21)22/h4-7H,8-11H2,1-3H3,(H,21,22)
InChIKeyZXAPQWICZVMRRE-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.52
Rot. Bonds2

About 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid

4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid (PubChem CID 10834544) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
PubChem CID10834544
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C18H22BrNO4/c1-18(2,3)24-17(23)20-10-8-13(9-11-20)15(19)12-4-6-14(7-5-12)16(21)22/h4-7H,8-11H2,1-3H3,(H,21,22)
InChIKeyZXAPQWICZVMRRE-UHFFFAOYSA-N
XLogP4.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[(4-acetylphenyl)-bromomethylidene]piperidine-1-carboxylate
CID 71088853
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
CID 88986772
CID 88986772
tert-butyl 4-(2-hydrazinyl-2-oxo-1-phenylethylidene)piperidine-1-carboxylate
CID 11616910
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate
CID 101384260
tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate
CID 59342433

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid (CID 10834544) is 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid?
The InChIKey is ZXAPQWICZVMRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-18(2,3)24-17(23)20-10-8-13(9-11-20)15(19)12-4-6-14(7-5-12)16(21)22/h4-7H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid?
4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid has a molecular weight of 396.28 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 10834544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).