tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate

C22H26N2O5 — CID 169334058

IUPACtert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate
SMILESCc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1-c1ccc(C=O)o1
InChIInChI=1S/C22H26N2O5/c1-15-6-5-7-17(19(15)18-9-8-16(14-25)28-18)20(26)23-10-12-24(13-11-23)21(27)29-22(2,3)4/h5-9,14H,10-13H2,1-4H3
InChIKeyDPHCDQUWDMOQOO-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate (PubChem CID 169334058) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate
PubChem CID169334058
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate
SMILESCc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1-c1ccc(C=O)o1
InChIInChI=1S/C22H26N2O5/c1-15-6-5-7-17(19(15)18-9-8-16(14-25)28-18)20(26)23-10-12-24(13-11-23)21(27)29-22(2,3)4/h5-9,14H,10-13H2,1-4H3
InChIKeyDPHCDQUWDMOQOO-UHFFFAOYSA-N
XLogP3.76
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(furan-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate
CID 168526708
tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
CID 169334378
2-(5-formylfuran-2-yl)-N,3-dimethylbenzamide
CID 169335277
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 169333578
5-[2-(piperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169334647
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 169335178
tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 169335463
tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 169333280
5-[2-(thiomorpholine-4-carbonyl)phenyl]furan-2-carbaldehyde
CID 169333844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate (CID 169334058) is tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate is Cc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1-c1ccc(C=O)o1.
What is the InChIKey of tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate?
The InChIKey is DPHCDQUWDMOQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15-6-5-7-17(19(15)18-9-8-16(14-25)28-18)20(26)23-10-12-24(13-11-23)21(27)29-22(2,3)4/h5-9,14H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 169334058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).