[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate

C16H21BrN2O5 — CID 7899432

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)C1
InChIInChI=1S/C16H21BrN2O5/c1-10-5-11(2)8-19(7-10)14(20)9-23-15(21)6-18-16(22)12-3-4-13(17)24-12/h3-4,10-11H,5-9H2,1-2H3,(H,18,22)/t10-,11-/m0/s1
InChIKeyCQBOHJAKGWIAMQ-QWRGUYRKSA-N
MW401.26 g/mol
LogP1.82
Rot. Bonds5

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate (PubChem CID 7899432) has the molecular formula C16H21BrN2O5 and a molecular weight of 401.26 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
PubChem CID7899432
Molecular FormulaC16H21BrN2O5
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)C1
InChIInChI=1S/C16H21BrN2O5/c1-10-5-11(2)8-19(7-10)14(20)9-23-15(21)6-18-16(22)12-3-4-13(17)24-12/h3-4,10-11H,5-9H2,1-2H3,(H,18,22)/t10-,11-/m0/s1
InChIKeyCQBOHJAKGWIAMQ-QWRGUYRKSA-N
XLogP1.82
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate with MolForge

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Related Compounds

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899443
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 42901502
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880537
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 8790334
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2460592
5-bromo-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]furan-2-carboxamide
CID 51161739
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8574009
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364264
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 11918477
[2-(4-ethylanilino)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883995
methyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
CID 51166514
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363595

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate (CID 7899432) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The InChIKey is CQBOHJAKGWIAMQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21BrN2O5/c1-10-5-11(2)8-19(7-10)14(20)9-23-15(21)6-18-16(22)12-3-4-13(17)24-12/h3-4,10-11H,5-9H2,1-2H3,(H,18,22)/t10-,11-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate has a molecular weight of 401.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate is sourced from PubChem (CID 7899432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).