1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one

C15H28BrNO — CID 112748469

IUPAC1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCC1CC(C)Br
InChIInChI=1S/C15H28BrNO/c1-3-4-5-6-7-10-15(18)17-11-8-9-14(17)12-13(2)16/h13-14H,3-12H2,1-2H3
InChIKeyPXDPYKIAQCZBPD-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.51
Rot. Bonds8

About 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one

1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one (PubChem CID 112748469) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one
PubChem CID112748469
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC Name1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCC1CC(C)Br
InChIInChI=1S/C15H28BrNO/c1-3-4-5-6-7-10-15(18)17-11-8-9-14(17)12-13(2)16/h13-14H,3-12H2,1-2H3
InChIKeyPXDPYKIAQCZBPD-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
1-[2-(2-hydroxypropyl)piperidin-1-yl]nonan-1-one
CID 79536446
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one?
The IUPAC name of 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one (CID 112748469) is 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one.
What is the SMILES notation for 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one?
The canonical SMILES for 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCCC1CC(C)Br.
What is the InChIKey of 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one?
The InChIKey is PXDPYKIAQCZBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO/c1-3-4-5-6-7-10-15(18)17-11-8-9-14(17)12-13(2)16/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one?
1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one has a molecular weight of 318.30 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one is sourced from PubChem (CID 112748469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).