4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid

C21H29N3O4 — CID 134787380

IUPAC4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid
SMILESCC(C)NC(=O)NC1CC2(CCN(C(=O)CCC(=O)O)CC2)c2ccccc21
InChIInChI=1S/C21H29N3O4/c1-14(2)22-20(28)23-17-13-21(16-6-4-3-5-15(16)17)9-11-24(12-10-21)18(25)7-8-19(26)27/h3-6,14,17H,7-13H2,1-2H3,(H,26,27)(H2,22,23,28)
InChIKeyUJYUSOJVZFGURN-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.56
Rot. Bonds5

About 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid

4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid (PubChem CID 134787380) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid
PubChem CID134787380
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid
SMILESCC(C)NC(=O)NC1CC2(CCN(C(=O)CCC(=O)O)CC2)c2ccccc21
InChIInChI=1S/C21H29N3O4/c1-14(2)22-20(28)23-17-13-21(16-6-4-3-5-15(16)17)9-11-24(12-10-21)18(25)7-8-19(26)27/h3-6,14,17H,7-13H2,1-2H3,(H,26,27)(H2,22,23,28)
InChIKeyUJYUSOJVZFGURN-UHFFFAOYSA-N
XLogP2.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanoic acid
CID 2814973
1-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)piperidine-1,4-dicarboxamide
CID 56819403
1,1-Dimethyl-3-(6-methyl-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea
CID 118739339
3-(1'-Acetyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea
CID 118739340
N-[1'-(1-methylpiperidine-4-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 134789211
1-[1'-(1-Methylpiperidine-4-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea
CID 134787385
4-(1-Acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-4-oxobutanoic acid
CID 134787500
N-[3-oxo-3-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propyl]acetamide
CID 134788055
4-[(1'-Benzoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)amino]-4-oxobutanoic acid
CID 134788526
1-[1'-[4-(Dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea
CID 134788787
N-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 134789144
N-[3-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-oxopropyl]acetamide
CID 134789597

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid (CID 134787380) is 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid is CC(C)NC(=O)NC1CC2(CCN(C(=O)CCC(=O)O)CC2)c2ccccc21.
What is the InChIKey of 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid?
The InChIKey is UJYUSOJVZFGURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14(2)22-20(28)23-17-13-21(16-6-4-3-5-15(16)17)9-11-24(12-10-21)18(25)7-8-19(26)27/h3-6,14,17H,7-13H2,1-2H3,(H,26,27)(H2,22,23,28).
What are the key properties of 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid?
4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid is sourced from PubChem (CID 134787380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).