1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one

C25H29BrN2O3 — CID 55983270

IUPAC1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCC(C(=O)N2CCCC2c2cccc(Br)c2)C1
InChIInChI=1S/C25H29BrN2O3/c26-21-9-4-7-19(17-21)23-12-6-15-28(23)25(30)20-8-5-14-27(18-20)24(29)13-16-31-22-10-2-1-3-11-22/h1-4,7,9-11,17,20,23H,5-6,8,12-16,18H2
InChIKeyGVTOMELVXARZNA-UHFFFAOYSA-N
MW485.42 g/mol
LogP4.82
Rot. Bonds6

About 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one

1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 55983270) has the molecular formula C25H29BrN2O3 and a molecular weight of 485.42 g/mol. Its IUPAC name is 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
PubChem CID55983270
Molecular FormulaC25H29BrN2O3
Molecular Weight485.42 g/mol
Exact Mass484.14
IUPAC Name1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCC(C(=O)N2CCCC2c2cccc(Br)c2)C1
InChIInChI=1S/C25H29BrN2O3/c26-21-9-4-7-19(17-21)23-12-6-15-28(23)25(30)20-8-5-14-27(18-20)24(29)13-16-31-22-10-2-1-3-11-22/h1-4,7,9-11,17,20,23H,5-6,8,12-16,18H2
InChIKeyGVTOMELVXARZNA-UHFFFAOYSA-N
XLogP4.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371132
1-[3-[2-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 119469100
1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
1-[3-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 119376198
1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736
2-[4-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55967026
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119417899
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
1-[3-(3-bromophenoxy)propanoyl]-N-propylpiperidine-3-carboxamide
CID 49402998
1-[3-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 139006517

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one (CID 55983270) is 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCCC(C(=O)N2CCCC2c2cccc(Br)c2)C1.
What is the InChIKey of 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is GVTOMELVXARZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O3/c26-21-9-4-7-19(17-21)23-12-6-15-28(23)25(30)20-8-5-14-27(18-20)24(29)13-16-31-22-10-2-1-3-11-22/h1-4,7,9-11,17,20,23H,5-6,8,12-16,18H2.
What are the key properties of 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 485.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 55983270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).