tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate

C19H24N2O3 — CID 141447741

IUPACtert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CCC3=C=O)CC1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)21-10-8-20(9-11-21)16-6-7-17-14(12-16)4-5-15(17)13-22/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyGZKIVZPTOZZIIU-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate (PubChem CID 141447741) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate
PubChem CID141447741
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nametert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CCC3=C=O)CC1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)21-10-8-20(9-11-21)16-6-7-17-14(12-16)4-5-15(17)13-22/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyGZKIVZPTOZZIIU-UHFFFAOYSA-N
XLogP2.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate (CID 141447741) is tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CCC3=C=O)CC1.
What is the InChIKey of tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate?
The InChIKey is GZKIVZPTOZZIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)21-10-8-20(9-11-21)16-6-7-17-14(12-16)4-5-15(17)13-22/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 141447741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).