4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one

C14H18BrNO — CID 83981735

IUPAC4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one
SMILESCC(=O)CCC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO/c1-11(17)2-3-12-8-9-16(10-12)14-6-4-13(15)5-7-14/h4-7,12H,2-3,8-10H2,1H3
InChIKeyVWBFTBJOOSHUDL-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.64
Rot. Bonds4

About 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one

4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one (PubChem CID 83981735) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one
PubChem CID83981735
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one
SMILESCC(=O)CCC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO/c1-11(17)2-3-12-8-9-16(10-12)14-6-4-13(15)5-7-14/h4-7,12H,2-3,8-10H2,1H3
InChIKeyVWBFTBJOOSHUDL-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
CID 83981248
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
1-[1-(4-bromophenyl)pyrrolidin-3-yl]propan-2-amine
CID 83981718
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
2-[1-(4-bromophenyl)piperidin-4-yl]ethanol
CID 117003534
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
(3S)-1-(4-bromophenyl)pyrrolidin-3-ol
CID 67148437
2-[1-(4-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028445
(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119860636
(3R)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663652
(3S)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663654
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one?
The IUPAC name of 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one (CID 83981735) is 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one.
What is the SMILES notation for 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one?
The canonical SMILES for 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one is CC(=O)CCC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one?
The InChIKey is VWBFTBJOOSHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-11(17)2-3-12-8-9-16(10-12)14-6-4-13(15)5-7-14/h4-7,12H,2-3,8-10H2,1H3.
What are the key properties of 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one?
4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one has a molecular weight of 296.21 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one is sourced from PubChem (CID 83981735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).