[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

C20H21N3O6 — CID 8578947

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)C1
InChIInChI=1S/C20H21N3O6/c21-18(25)13-5-3-9-23(11-13)17(24)12-29-20(27)14-6-1-2-7-15(14)22-19(26)16-8-4-10-28-16/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H2,21,25)(H,22,26)/t13-/m0/s1
InChIKeyCGAZBAYDJRPPBB-ZDUSSCGKSA-N
MW399.40 g/mol
LogP1.41
Rot. Bonds6

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (PubChem CID 8578947) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
PubChem CID8578947
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)C1
InChIInChI=1S/C20H21N3O6/c21-18(25)13-5-3-9-23(11-13)17(24)12-29-20(27)14-6-1-2-7-15(14)22-19(26)16-8-4-10-28-16/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H2,21,25)(H,22,26)/t13-/m0/s1
InChIKeyCGAZBAYDJRPPBB-ZDUSSCGKSA-N
XLogP1.41
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202965
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 18075616
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8648689
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202588
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202589
[2-(1-adamantyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440293
methyl 2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 2601270
(2-anilino-2-oxoethyl) 2-(furan-2-carbonylamino)benzoate
CID 2392128
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 16533736
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440371
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(furan-2-carbonylamino)benzoate
CID 2601161
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201584

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (CID 8578947) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is NC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The InChIKey is CGAZBAYDJRPPBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O6/c21-18(25)13-5-3-9-23(11-13)17(24)12-29-20(27)14-6-1-2-7-15(14)22-19(26)16-8-4-10-28-16/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H2,21,25)(H,22,26)/t13-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate has a molecular weight of 399.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 8578947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).