benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate

C19H28N2O4 — CID 131999377

IUPACbenzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)CCN1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H28N2O4/c1-16(2)14-24-18(22)8-9-20-10-12-21(13-11-20)19(23)25-15-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
InChIKeyBPCGBPSWESRXLI-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.53
Rot. Bonds7

About benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate

benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 131999377) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID131999377
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namebenzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)CCN1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H28N2O4/c1-16(2)14-24-18(22)8-9-20-10-12-21(13-11-20)19(23)25-15-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
InChIKeyBPCGBPSWESRXLI-UHFFFAOYSA-N
XLogP2.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
benzyl 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 166694268

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate (CID 131999377) is benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate is CC(C)COC(=O)CCN1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is BPCGBPSWESRXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-16(2)14-24-18(22)8-9-20-10-12-21(13-11-20)19(23)25-15-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3.
What are the key properties of benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate?
benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 131999377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).