benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate

C17H21N3O5 — CID 143311608

IUPACbenzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate
SMILESCC(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)CNC=O
InChIInChI=1S/C17H21N3O5/c1-13(22)15-10-19(7-8-20(15)16(23)9-18-12-21)17(24)25-11-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,18,21)
InChIKeyAIMXTTXEVBVLCR-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.17
Rot. Bonds6

About benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate

benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate (PubChem CID 143311608) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate
PubChem CID143311608
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namebenzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate
SMILESCC(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)CNC=O
InChIInChI=1S/C17H21N3O5/c1-13(22)15-10-19(7-8-20(15)16(23)9-18-12-21)17(24)25-11-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,18,21)
InChIKeyAIMXTTXEVBVLCR-UHFFFAOYSA-N
XLogP0.17
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 140869930
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
2-[[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66564221
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385

Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate (CID 143311608) is benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate is CC(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)CNC=O.
What is the InChIKey of benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate?
The InChIKey is AIMXTTXEVBVLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-13(22)15-10-19(7-8-20(15)16(23)9-18-12-21)17(24)25-11-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,18,21).
What are the key properties of benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate?
benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetyl-4-(2-formamidoacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 143311608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).