[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C21H26N2O5 — CID 8588484

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C21H26N2O5/c22-21(27)17-5-2-10-23(12-17)19(25)13-28-20(26)9-8-18(24)16-7-6-14-3-1-4-15(14)11-16/h6-7,11,17H,1-5,8-10,12-13H2,(H2,22,27)/t17-/m0/s1
InChIKeyIQMHFOYATAWUBL-KRWDZBQOSA-N
MW386.45 g/mol
LogP1.41
Rot. Bonds7

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 8588484) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
PubChem CID8588484
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C21H26N2O5/c22-21(27)17-5-2-10-23(12-17)19(25)13-28-20(26)9-8-18(24)16-7-6-14-3-1-4-15(14)11-16/h6-7,11,17H,1-5,8-10,12-13H2,(H2,22,27)/t17-/m0/s1
InChIKeyIQMHFOYATAWUBL-KRWDZBQOSA-N
XLogP1.41
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561895
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55521152
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 33042636
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 31612331
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 35104816
ethyl (3R)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]piperidine-3-carboxylate
CID 51969368
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
(3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 51962353
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380294
1-[3-(methylamino)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119493437

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 8588484) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is NC(=O)[C@H]1CCCN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)CCC3)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The InChIKey is IQMHFOYATAWUBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O5/c22-21(27)17-5-2-10-23(12-17)19(25)13-28-20(26)9-8-18(24)16-7-6-14-3-1-4-15(14)11-16/h6-7,11,17H,1-5,8-10,12-13H2,(H2,22,27)/t17-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 386.45 g/mol, XLogP of 1.41, 7 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] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 8588484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).