ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate

C16H21BrN2O5 — CID 108564540

IUPACethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C16H21BrN2O5/c1-2-23-15(21)6-5-14(20)18-11-7-9-19(10-8-11)16(22)12-3-4-13(17)24-12/h3-4,11H,2,5-10H2,1H3,(H,18,20)
InChIKeyYBCMTQQKXFZYDE-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.11
Rot. Bonds6

About ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate

ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate (PubChem CID 108564540) has the molecular formula C16H21BrN2O5 and a molecular weight of 401.26 g/mol. Its IUPAC name is ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
PubChem CID108564540
Molecular FormulaC16H21BrN2O5
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Nameethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C16H21BrN2O5/c1-2-23-15(21)6-5-14(20)18-11-7-9-19(10-8-11)16(22)12-3-4-13(17)24-12/h3-4,11H,2,5-10H2,1H3,(H,18,20)
InChIKeyYBCMTQQKXFZYDE-UHFFFAOYSA-N
XLogP2.11
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]pentanamide
CID 108555501
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553427
tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548249
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560232
ethyl 4-[[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]amino]-4-oxobutanoate
CID 108567069
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560231
ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate
CID 108564420
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
ethyl 4-[4-[[2-(4-ethoxyphenyl)acetyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 108561322
ethyl 4-oxo-4-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]amino]butanoate
CID 108565657
methyl 4-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 110820105
ethyl 4-[(1-cyclopropylpiperidin-4-yl)amino]-4-oxobutanoate
CID 60730732

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate (CID 108564540) is ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC1CCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate?
The InChIKey is YBCMTQQKXFZYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O5/c1-2-23-15(21)6-5-14(20)18-11-7-9-19(10-8-11)16(22)12-3-4-13(17)24-12/h3-4,11H,2,5-10H2,1H3,(H,18,20).
What are the key properties of ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate?
ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate has a molecular weight of 401.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 108564540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).