[(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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Related Compounds

2-(methylamino)ethyl benzoate
CID 158644589
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CID 170257285
[(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate
CID 139297112
3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid
CID 23174731
11-(methylamino)undecyl benzoate
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CID 165423803
[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate
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methyl (2R,6R)-4-benzoyloxy-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylate
CID 171625870
N-[2-[(1,2,3-trimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)oxy]ethyl]benzamide
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(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018
methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
CID 91346041
(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate
CID 2849040

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).