methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate

C17H20BrNO3 — CID 112531676

IUPACmethyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2Cc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C17H20BrNO3/c1-22-17(21)11-4-6-19(7-5-11)16(20)14-8-12-2-3-15(18)10-13(12)9-14/h2-3,10-11,14H,4-9H2,1H3
InChIKeyOXCHRKBUBMRQHG-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.58
Rot. Bonds2

About methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate

methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 112531676) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate
PubChem CID112531676
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Namemethyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2Cc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C17H20BrNO3/c1-22-17(21)11-4-6-19(7-5-11)16(20)14-8-12-2-3-15(18)10-13(12)9-14/h2-3,10-11,14H,4-9H2,1H3
InChIKeyOXCHRKBUBMRQHG-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxamide
CID 84577497
methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 47087641
methyl 1-(2,3-dihydro-1H-indene-2-carbonyl)piperidine-3-carboxylate
CID 112531649
methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
CID 164560750
5-bromo-N-(2-methoxyethyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 84578269
5-bromo-2,3-dihydro-1H-indene-2-carboxamide
CID 77491392
methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
CID 112733560
methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684475
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-(6-bromo-4-oxothiochromen-3-yl)piperidine-4-carboxylate
CID 7482646
methyl 3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylate
CID 177053844

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate (CID 112531676) is methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2Cc3ccc(Br)cc3C2)CC1.
What is the InChIKey of methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is OXCHRKBUBMRQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-22-17(21)11-4-6-19(7-5-11)16(20)14-8-12-2-3-15(18)10-13(12)9-14/h2-3,10-11,14H,4-9H2,1H3.
What are the key properties of methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate?
methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 112531676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).