methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate

C16H16N2O5 — CID 11012537

IUPACmethyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate
SMILESC/C=C/C(=O)N1C(=O)N(C(=O)c2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C16H16N2O5/c1-3-7-13(19)18-12(15(21)23-2)10-17(16(18)22)14(20)11-8-5-4-6-9-11/h3-9,12H,10H2,1-2H3/b7-3+/t12-/m0/s1
InChIKeyDVTCDCNKJWXNMY-QBODLPLBSA-N
MW316.31 g/mol
LogP1.21
Rot. Bonds3

About methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate

methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate (PubChem CID 11012537) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate
PubChem CID11012537
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate
SMILESC/C=C/C(=O)N1C(=O)N(C(=O)c2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C16H16N2O5/c1-3-7-13(19)18-12(15(21)23-2)10-17(16(18)22)14(20)11-8-5-4-6-9-11/h3-9,12H,10H2,1-2H3/b7-3+/t12-/m0/s1
InChIKeyDVTCDCNKJWXNMY-QBODLPLBSA-N
XLogP1.21
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate
CID 10594314
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate
CID 11808814
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11806905
methyl 1-benzoyl-4-(4-hydroxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612749
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate (CID 11012537) is methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate is C/C=C/C(=O)N1C(=O)N(C(=O)c2ccccc2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate?
The InChIKey is DVTCDCNKJWXNMY-QBODLPLBSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-7-13(19)18-12(15(21)23-2)10-17(16(18)22)14(20)11-8-5-4-6-9-11/h3-9,12H,10H2,1-2H3/b7-3+/t12-/m0/s1.
What are the key properties of methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate?
methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 11012537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).