[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

C13H15BrN2O5 — CID 9201584

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(Br)o2)C1
InChIInChI=1S/C13H15BrN2O5/c14-10-4-3-9(21-10)13(19)20-7-11(17)16-5-1-2-8(6-16)12(15)18/h3-4,8H,1-2,5-7H2,(H2,15,18)/t8-/m0/s1
InChIKeyIYUROAJWLIYRHI-QMMMGPOBSA-N
MW359.18 g/mol
LogP0.92
Rot. Bonds4

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 9201584) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID9201584
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(Br)o2)C1
InChIInChI=1S/C13H15BrN2O5/c14-10-4-3-9(21-10)13(19)20-7-11(17)16-5-1-2-8(6-16)12(15)18/h3-4,8H,1-2,5-7H2,(H2,15,18)/t8-/m0/s1
InChIKeyIYUROAJWLIYRHI-QMMMGPOBSA-N
XLogP0.92
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009454
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202965
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-butoxybenzoate
CID 9492270
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8806417
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 9018061
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 8578947
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844863
(3S)-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-3-carboxamide
CID 9406362
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202588

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 9201584) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is NC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(Br)o2)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is IYUROAJWLIYRHI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c14-10-4-3-9(21-10)13(19)20-7-11(17)16-5-1-2-8(6-16)12(15)18/h3-4,8H,1-2,5-7H2,(H2,15,18)/t8-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 359.18 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 9201584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).