(3-bromophenyl) 4-oxopiperidine-1-carboxylate

C12H12BrNO3 — CID 116819231

IUPAC(3-bromophenyl) 4-oxopiperidine-1-carboxylate
SMILESO=C1CCN(C(=O)Oc2cccc(Br)c2)CC1
InChIInChI=1S/C12H12BrNO3/c13-9-2-1-3-11(8-9)17-12(16)14-6-4-10(15)5-7-14/h1-3,8H,4-7H2
InChIKeyVQHFSNSRUUGBAN-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.61
Rot. Bonds1

About (3-bromophenyl) 4-oxopiperidine-1-carboxylate

(3-bromophenyl) 4-oxopiperidine-1-carboxylate (PubChem CID 116819231) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (3-bromophenyl) 4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 4-oxopiperidine-1-carboxylate
PubChem CID116819231
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(3-bromophenyl) 4-oxopiperidine-1-carboxylate
SMILESO=C1CCN(C(=O)Oc2cccc(Br)c2)CC1
InChIInChI=1S/C12H12BrNO3/c13-9-2-1-3-11(8-9)17-12(16)14-6-4-10(15)5-7-14/h1-3,8H,4-7H2
InChIKeyVQHFSNSRUUGBAN-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
CID 116819531
(6-bromonaphthalen-2-yl) pyrrolidine-1-carboxylate
CID 971360
(3-bromophenyl) 2-hydroxyacetate
CID 130732790
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
CID 174897565
(3-methylphenyl) 4-methylpiperazine-1-carboxylate
CID 127542806
(3,5-dimethoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819425
(4-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819399
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
(3-propylphenyl) azetidine-1-carboxylate
CID 59994559
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 4-oxopiperidine-1-carboxylate?
The IUPAC name of (3-bromophenyl) 4-oxopiperidine-1-carboxylate (CID 116819231) is (3-bromophenyl) 4-oxopiperidine-1-carboxylate.
What is the SMILES notation for (3-bromophenyl) 4-oxopiperidine-1-carboxylate?
The canonical SMILES for (3-bromophenyl) 4-oxopiperidine-1-carboxylate is O=C1CCN(C(=O)Oc2cccc(Br)c2)CC1.
What is the InChIKey of (3-bromophenyl) 4-oxopiperidine-1-carboxylate?
The InChIKey is VQHFSNSRUUGBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-9-2-1-3-11(8-9)17-12(16)14-6-4-10(15)5-7-14/h1-3,8H,4-7H2.
What are the key properties of (3-bromophenyl) 4-oxopiperidine-1-carboxylate?
(3-bromophenyl) 4-oxopiperidine-1-carboxylate has a molecular weight of 298.14 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 116819231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).