benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate

C22H22N2O4 — CID 175730972

IUPACbenzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
SMILESC=CC[C@H]1C(=O)N(C(=O)c2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-2-9-19-21(26)24(20(25)18-12-7-4-8-13-18)15-14-23(19)22(27)28-16-17-10-5-3-6-11-17/h2-8,10-13,19H,1,9,14-16H2/t19-/m0/s1
InChIKeyONMHGFUZXWTMIK-IBGZPJMESA-N
MW378.43 g/mol
LogP3.25
Rot. Bonds5

About benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate

benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate (PubChem CID 175730972) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
PubChem CID175730972
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebenzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
SMILESC=CC[C@H]1C(=O)N(C(=O)c2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-2-9-19-21(26)24(20(25)18-12-7-4-8-13-18)15-14-23(19)22(27)28-16-17-10-5-3-6-11-17/h2-8,10-13,19H,1,9,14-16H2/t19-/m0/s1
InChIKeyONMHGFUZXWTMIK-IBGZPJMESA-N
XLogP3.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one
CID 146607210
benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170648836
1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 11024043
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate (CID 175730972) is benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate is C=CC[C@H]1C(=O)N(C(=O)c2ccccc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The InChIKey is ONMHGFUZXWTMIK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-9-19-21(26)24(20(25)18-12-7-4-8-13-18)15-14-23(19)22(27)28-16-17-10-5-3-6-11-17/h2-8,10-13,19H,1,9,14-16H2/t19-/m0/s1.
What are the key properties of benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 175730972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).