methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate

C16H20N2O4 — CID 95316463

IUPACmethyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCNC(=O)[C@@H]2C(C)C)c1
InChIInChI=1S/C16H20N2O4/c1-10(2)13-14(19)17-7-8-18(13)15(20)11-5-4-6-12(9-11)16(21)22-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyVXBIKOGOVGVLMS-ZDUSSCGKSA-N
MW304.35 g/mol
LogP1.07
Rot. Bonds3

About methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate

methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate (PubChem CID 95316463) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate
PubChem CID95316463
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCNC(=O)[C@@H]2C(C)C)c1
InChIInChI=1S/C16H20N2O4/c1-10(2)13-14(19)17-7-8-18(13)15(20)11-5-4-6-12(9-11)16(21)22-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyVXBIKOGOVGVLMS-ZDUSSCGKSA-N
XLogP1.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-phenylbenzoyl)-3-propan-2-ylpiperazin-2-one
CID 110873351
3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 110873324
4-(4-methoxybenzoyl)-3-propan-2-ylpiperazin-2-one
CID 110873327
cis-(1S,2R)-2-methyl-N-[3-[(2R)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 124834746
4-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzamide
CID 166199318
6-methyl-5-[3-[(2R)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]phenyl]-1H-pyrimidine-2,4-dione
CID 126423893
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
CID 138479596
2-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]-1H-quinolin-4-one
CID 95215815
(2S)-N-(3-cyanophenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxamide
CID 95330957
methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
CID 176515178
3-propan-2-yl-4-[2-(2H-tetrazol-5-yl)benzoyl]piperazin-2-one
CID 56716843
4-(6-fluoroquinoline-8-carbonyl)-3-propan-2-ylpiperazin-2-one
CID 146124397

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate (CID 95316463) is methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCNC(=O)[C@@H]2C(C)C)c1.
What is the InChIKey of methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate?
The InChIKey is VXBIKOGOVGVLMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(2)13-14(19)17-7-8-18(13)15(20)11-5-4-6-12(9-11)16(21)22-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate?
methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate has a molecular weight of 304.35 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]benzoate is sourced from PubChem (CID 95316463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).