methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate

C16H20ClN3O4 — CID 144757421

IUPACmethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)N1C(=O)NCN(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H20ClN3O4/c1-10(14(21)24-3)11(2)20-15(22)18-9-19(16(20)23)8-12-4-6-13(17)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyUCQROEVSIWPPIW-MNOVXSKESA-N
MW353.81 g/mol
LogP2.44
Rot. Bonds5

About methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate

methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate (PubChem CID 144757421) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate
PubChem CID144757421
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Namemethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)N1C(=O)NCN(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H20ClN3O4/c1-10(14(21)24-3)11(2)20-15(22)18-9-19(16(20)23)8-12-4-6-13(17)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyUCQROEVSIWPPIW-MNOVXSKESA-N
XLogP2.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate?
The IUPAC name of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate (CID 144757421) is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate is COC(=O)[C@H](C)[C@H](C)N1C(=O)NCN(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate?
The InChIKey is UCQROEVSIWPPIW-MNOVXSKESA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-10(14(21)24-3)11(2)20-15(22)18-9-19(16(20)23)8-12-4-6-13(17)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,22)/t10-,11+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate?
methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate has a molecular weight of 353.81 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylbutanoate is sourced from PubChem (CID 144757421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).