ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

C20H25BrN2O4 — CID 46109661

IUPACethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CC(=O)N(Cc3cccc(Br)c3)C2)C1
InChIInChI=1S/C20H25BrN2O4/c1-2-27-20(26)15-6-4-8-22(12-15)19(25)16-10-18(24)23(13-16)11-14-5-3-7-17(21)9-14/h3,5,7,9,15-16H,2,4,6,8,10-13H2,1H3
InChIKeyDJHGIXMLEHXMBG-UHFFFAOYSA-N
MW437.33 g/mol
LogP2.60
Rot. Bonds5

About ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 46109661) has the molecular formula C20H25BrN2O4 and a molecular weight of 437.33 g/mol. Its IUPAC name is ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID46109661
Molecular FormulaC20H25BrN2O4
Molecular Weight437.33 g/mol
Exact Mass436.10
IUPAC Nameethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CC(=O)N(Cc3cccc(Br)c3)C2)C1
InChIInChI=1S/C20H25BrN2O4/c1-2-27-20(26)15-6-4-8-22(12-15)19(25)16-10-18(24)23(13-16)11-14-5-3-7-17(21)9-14/h3,5,7,9,15-16H,2,4,6,8,10-13H2,1H3
InChIKeyDJHGIXMLEHXMBG-UHFFFAOYSA-N
XLogP2.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46109609
ethyl 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperidine-3-carboxylate
CID 43424047
ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9374364
4-(4-benzylpiperidine-1-carbonyl)-1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 46109656
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 1241715
ethyl 1-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 47005232
(3R)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697224
4-(3-aminopiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 119379101
(3S)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697232
ethyl (3S)-1-[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018624

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (CID 46109661) is ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CC(=O)N(Cc3cccc(Br)c3)C2)C1.
What is the InChIKey of ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is DJHGIXMLEHXMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O4/c1-2-27-20(26)15-6-4-8-22(12-15)19(25)16-10-18(24)23(13-16)11-14-5-3-7-17(21)9-14/h3,5,7,9,15-16H,2,4,6,8,10-13H2,1H3.
What are the key properties of ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 437.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46109661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).