methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate

C16H20N2O5 — CID 95146974

IUPACmethyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(Cc2cccc3c2OCO3)[C@@H](C)C1=O
InChIInChI=1S/C16H20N2O5/c1-11-16(20)18(9-14(19)21-2)7-6-17(11)8-12-4-3-5-13-15(12)23-10-22-13/h3-5,11H,6-10H2,1-2H3/t11-/m0/s1
InChIKeyRYHOJGUITYDETC-NSHDSACASA-N
MW320.35 g/mol
LogP0.62
Rot. Bonds4

About methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate

methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate (PubChem CID 95146974) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate
PubChem CID95146974
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(Cc2cccc3c2OCO3)[C@@H](C)C1=O
InChIInChI=1S/C16H20N2O5/c1-11-16(20)18(9-14(19)21-2)7-6-17(11)8-12-4-3-5-13-15(12)23-10-22-13/h3-5,11H,6-10H2,1-2H3/t11-/m0/s1
InChIKeyRYHOJGUITYDETC-NSHDSACASA-N
XLogP0.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate (CID 95146974) is methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate is COC(=O)CN1CCN(Cc2cccc3c2OCO3)[C@@H](C)C1=O.
What is the InChIKey of methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate?
The InChIKey is RYHOJGUITYDETC-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11-16(20)18(9-14(19)21-2)7-6-17(11)8-12-4-3-5-13-15(12)23-10-22-13/h3-5,11H,6-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate?
methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate has a molecular weight of 320.35 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 95146974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).