methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate

C18H25N3O3 — CID 95157436

IUPACmethyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate
SMILESC=CCNC(=O)CN1CCN(c2ccc(C(=O)OC)cc2)C[C@@H]1C
InChIInChI=1S/C18H25N3O3/c1-4-9-19-17(22)13-20-10-11-21(12-14(20)2)16-7-5-15(6-8-16)18(23)24-3/h4-8,14H,1,9-13H2,2-3H3,(H,19,22)/t14-/m0/s1
InChIKeyZLVOSFUAWKYFQA-AWEZNQCLSA-N
MW331.42 g/mol
LogP1.29
Rot. Bonds6

About methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate

methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate (PubChem CID 95157436) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate
PubChem CID95157436
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate
SMILESC=CCNC(=O)CN1CCN(c2ccc(C(=O)OC)cc2)C[C@@H]1C
InChIInChI=1S/C18H25N3O3/c1-4-9-19-17(22)13-20-10-11-21(12-14(20)2)16-7-5-15(6-8-16)18(23)24-3/h4-8,14H,1,9-13H2,2-3H3,(H,19,22)/t14-/m0/s1
InChIKeyZLVOSFUAWKYFQA-AWEZNQCLSA-N
XLogP1.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate (CID 95157436) is methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate is C=CCNC(=O)CN1CCN(c2ccc(C(=O)OC)cc2)C[C@@H]1C.
What is the InChIKey of methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate?
The InChIKey is ZLVOSFUAWKYFQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-9-19-17(22)13-20-10-11-21(12-14(20)2)16-7-5-15(6-8-16)18(23)24-3/h4-8,14H,1,9-13H2,2-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate?
methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate has a molecular weight of 331.42 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 95157436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).