1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate

C18H31N3O4 — CID 121433476

IUPAC1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C18H31N3O4/c1-11(16(23)21-9-7-20(6)8-10-21)14-13(15(22)19-14)12(2)25-17(24)18(3,4)5/h11-14H,7-10H2,1-6H3,(H,19,22)/t11-,12?,13-,14-/m1/s1
InChIKeySLDKMBLMXKURBZ-ZXCYLUJYSA-N
MW353.46 g/mol
LogP0.49
Rot. Bonds4

About 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate

1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 121433476) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate
PubChem CID121433476
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C18H31N3O4/c1-11(16(23)21-9-7-20(6)8-10-21)14-13(15(22)19-14)12(2)25-17(24)18(3,4)5/h11-14H,7-10H2,1-6H3,(H,19,22)/t11-,12?,13-,14-/m1/s1
InChIKeySLDKMBLMXKURBZ-ZXCYLUJYSA-N
XLogP0.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate (CID 121433476) is 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is SLDKMBLMXKURBZ-ZXCYLUJYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-11(16(23)21-9-7-20(6)8-10-21)14-13(15(22)19-14)12(2)25-17(24)18(3,4)5/h11-14H,7-10H2,1-6H3,(H,19,22)/t11-,12?,13-,14-/m1/s1.
What are the key properties of 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate?
1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 353.46 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-oxoazetidin-3-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 121433476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).