[(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate

C16H23N3O3 — CID 170257325

IUPAC[(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate
SMILESCNCCN1C(=O)[C@H](C)N(OC(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C16H23N3O3/c1-12-11-19(13(2)15(20)18(12)10-9-17-3)22-16(21)14-7-5-4-6-8-14/h4-8,12-13,17H,9-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyRUTWBSRTROVKMM-OLZOCXBDSA-N
MW305.38 g/mol
LogP0.90
Rot. Bonds5

About [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate

[(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate (PubChem CID 170257325) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate.

Molecular Properties

Compound Name[(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate
PubChem CID170257325
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate
SMILESCNCCN1C(=O)[C@H](C)N(OC(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C16H23N3O3/c1-12-11-19(13(2)15(20)18(12)10-9-17-3)22-16(21)14-7-5-4-6-8-14/h4-8,12-13,17H,9-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyRUTWBSRTROVKMM-OLZOCXBDSA-N
XLogP0.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate?
The IUPAC name of [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate (CID 170257325) is [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate.
What is the SMILES notation for [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate?
The canonical SMILES for [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate is CNCCN1C(=O)[C@H](C)N(OC(=O)c2ccccc2)C[C@H]1C.
What is the InChIKey of [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate?
The InChIKey is RUTWBSRTROVKMM-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12-11-19(13(2)15(20)18(12)10-9-17-3)22-16(21)14-7-5-4-6-8-14/h4-8,12-13,17H,9-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate?
[(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate has a molecular weight of 305.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2,5-dimethyl-4-[2-(methylamino)ethyl]-3-oxopiperazin-1-yl] benzoate is sourced from PubChem (CID 170257325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).