benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate

C23H26N2O4 — CID 91057408

IUPACbenzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate
SMILESCC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)CCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-18(26)21-13-8-16-24(23(28)29-17-20-11-6-3-7-12-20)25(21)22(27)15-14-19-9-4-2-5-10-19/h2-7,9-12,21H,8,13-17H2,1H3/t21-/m0/s1
InChIKeyRKNQWWYURBUTFV-NRFANRHFSA-N
MW394.47 g/mol
LogP3.75
Rot. Bonds6

About benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate

benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate (PubChem CID 91057408) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate
PubChem CID91057408
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate
SMILESCC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)CCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-18(26)21-13-8-16-24(23(28)29-17-20-11-6-3-7-12-20)25(21)22(27)15-14-19-9-4-2-5-10-19/h2-7,9-12,21H,8,13-17H2,1H3/t21-/m0/s1
InChIKeyRKNQWWYURBUTFV-NRFANRHFSA-N
XLogP3.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
(3S)-2-nitroso-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid
CID 89249618
benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate
CID 90720269
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 59850464
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
benzyl 2-cyanopyrazolidine-1-carboxylate
CID 11564880
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate?
The IUPAC name of benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate (CID 91057408) is benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate is CC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)CCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate?
The InChIKey is RKNQWWYURBUTFV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-18(26)21-13-8-16-24(23(28)29-17-20-11-6-3-7-12-20)25(21)22(27)15-14-19-9-4-2-5-10-19/h2-7,9-12,21H,8,13-17H2,1H3/t21-/m0/s1.
What are the key properties of benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate?
benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate is sourced from PubChem (CID 91057408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).