methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate

C17H24N2O3 — CID 102311238

IUPACmethyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate
SMILESCOC(=O)CCC1N(Cc2ccccc2)CCCN1C(C)=O
InChIInChI=1S/C17H24N2O3/c1-14(20)19-12-6-11-18(13-15-7-4-3-5-8-15)16(19)9-10-17(21)22-2/h3-5,7-8,16H,6,9-13H2,1-2H3
InChIKeyPQEXDIJBQRXQJG-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.02
Rot. Bonds5

About methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate

methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate (PubChem CID 102311238) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate
PubChem CID102311238
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate
SMILESCOC(=O)CCC1N(Cc2ccccc2)CCCN1C(C)=O
InChIInChI=1S/C17H24N2O3/c1-14(20)19-12-6-11-18(13-15-7-4-3-5-8-15)16(19)9-10-17(21)22-2/h3-5,7-8,16H,6,9-13H2,1-2H3
InChIKeyPQEXDIJBQRXQJG-UHFFFAOYSA-N
XLogP2.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
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methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
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methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
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methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
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methyl (2R)-1-benzylazetidine-2-carboxylate
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methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate?
The IUPAC name of methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate (CID 102311238) is methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate?
The canonical SMILES for methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate is COC(=O)CCC1N(Cc2ccccc2)CCCN1C(C)=O.
What is the InChIKey of methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate?
The InChIKey is PQEXDIJBQRXQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-14(20)19-12-6-11-18(13-15-7-4-3-5-8-15)16(19)9-10-17(21)22-2/h3-5,7-8,16H,6,9-13H2,1-2H3.
What are the key properties of methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate?
methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate has a molecular weight of 304.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate is sourced from PubChem (CID 102311238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).