benzyl 4-(3-oxopropyl)piperazine-1-carboxylate

C15H20N2O3 — CID 87851629

IUPACbenzyl 4-(3-oxopropyl)piperazine-1-carboxylate
SMILESO=CCCN1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20N2O3/c18-12-4-7-16-8-10-17(11-9-16)15(19)20-13-14-5-2-1-3-6-14/h1-3,5-6,12H,4,7-11,13H2
InChIKeyOTIOVFCSRIQTSW-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.53
Rot. Bonds5

About benzyl 4-(3-oxopropyl)piperazine-1-carboxylate

benzyl 4-(3-oxopropyl)piperazine-1-carboxylate (PubChem CID 87851629) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is benzyl 4-(3-oxopropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-oxopropyl)piperazine-1-carboxylate
PubChem CID87851629
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namebenzyl 4-(3-oxopropyl)piperazine-1-carboxylate
SMILESO=CCCN1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20N2O3/c18-12-4-7-16-8-10-17(11-9-16)15(19)20-13-14-5-2-1-3-6-14/h1-3,5-6,12H,4,7-11,13H2
InChIKeyOTIOVFCSRIQTSW-UHFFFAOYSA-N
XLogP1.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
CID 131999377
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
benzyl 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 166694268
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-oxopropyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(3-oxopropyl)piperazine-1-carboxylate (CID 87851629) is benzyl 4-(3-oxopropyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-oxopropyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-oxopropyl)piperazine-1-carboxylate is O=CCCN1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(3-oxopropyl)piperazine-1-carboxylate?
The InChIKey is OTIOVFCSRIQTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-12-4-7-16-8-10-17(11-9-16)15(19)20-13-14-5-2-1-3-6-14/h1-3,5-6,12H,4,7-11,13H2.
What are the key properties of benzyl 4-(3-oxopropyl)piperazine-1-carboxylate?
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-oxopropyl)piperazine-1-carboxylate is sourced from PubChem (CID 87851629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).