benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate

C21H29N3O5 — CID 86752688

IUPACbenzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate
SMILESCC(C)(C)ON1CCC(CCC(=O)NNC(=O)OCc2ccccc2)CC1=C=O
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-24-12-11-16(13-18(24)14-25)9-10-19(26)22-23-20(27)28-15-17-7-5-4-6-8-17/h4-8,16H,9-13,15H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyJVCOTUVLCDNYCL-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.88
Rot. Bonds6

About benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate

benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate (PubChem CID 86752688) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate
PubChem CID86752688
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namebenzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate
SMILESCC(C)(C)ON1CCC(CCC(=O)NNC(=O)OCc2ccccc2)CC1=C=O
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-24-12-11-16(13-18(24)14-25)9-10-19(26)22-23-20(27)28-15-17-7-5-4-6-8-17/h4-8,16H,9-13,15H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyJVCOTUVLCDNYCL-UHFFFAOYSA-N
XLogP2.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate?
The IUPAC name of benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate (CID 86752688) is benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate.
What is the SMILES notation for benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate?
The canonical SMILES for benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate is CC(C)(C)ON1CCC(CCC(=O)NNC(=O)OCc2ccccc2)CC1=C=O.
What is the InChIKey of benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate?
The InChIKey is JVCOTUVLCDNYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(2,3)29-24-12-11-16(13-18(24)14-25)9-10-19(26)22-23-20(27)28-15-17-7-5-4-6-8-17/h4-8,16H,9-13,15H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate?
benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate has a molecular weight of 403.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate is sourced from PubChem (CID 86752688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).