[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone

C14H17BrN2O — CID 51893754

IUPAC[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone
SMILESO=C([C@@H]1C[C@@H]1c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C14H17BrN2O/c15-11-3-1-10(2-4-11)12-9-13(12)14(18)17-7-5-16-6-8-17/h1-4,12-13,16H,5-9H2/t12-,13-/m1/s1
InChIKeyVFGHUGDKTSBANT-CHWSQXEVSA-N
MW309.21 g/mol
LogP1.98
Rot. Bonds2

About [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone

[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone (PubChem CID 51893754) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone
PubChem CID51893754
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone
SMILESO=C([C@@H]1C[C@@H]1c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C14H17BrN2O/c15-11-3-1-10(2-4-11)12-9-13(12)14(18)17-7-5-16-6-8-17/h1-4,12-13,16H,5-9H2/t12-,13-/m1/s1
InChIKeyVFGHUGDKTSBANT-CHWSQXEVSA-N
XLogP1.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 66796086
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702121
1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702063
1-[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702078
1-[2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166718
[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418098
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
CID 119403427
(3-aminopyrrolidin-1-yl)-[2-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 119482952
(3R)-1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 125147595
[(1R,2R)-2-(2-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 124695333
[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 119415861

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone?
The IUPAC name of [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone (CID 51893754) is [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone?
The canonical SMILES for [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone is O=C([C@@H]1C[C@@H]1c1ccc(Br)cc1)N1CCNCC1.
What is the InChIKey of [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone?
The InChIKey is VFGHUGDKTSBANT-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-11-3-1-10(2-4-11)12-9-13(12)14(18)17-7-5-16-6-8-17/h1-4,12-13,16H,5-9H2/t12-,13-/m1/s1.
What are the key properties of [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone?
[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone has a molecular weight of 309.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 51893754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).