methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate

C15H22N2O2 — CID 45073000

IUPACmethyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCNCC2C(C)C)c1
InChIInChI=1S/C15H22N2O2/c1-11(2)14-10-16-7-8-17(14)13-6-4-5-12(9-13)15(18)19-3/h4-6,9,11,14,16H,7-8,10H2,1-3H3
InChIKeyMOADTNNSMVJKKK-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.91
Rot. Bonds3

About methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate

methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate (PubChem CID 45073000) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate
PubChem CID45073000
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCNCC2C(C)C)c1
InChIInChI=1S/C15H22N2O2/c1-11(2)14-10-16-7-8-17(14)13-6-4-5-12(9-13)15(18)19-3/h4-6,9,11,14,16H,7-8,10H2,1-3H3
InChIKeyMOADTNNSMVJKKK-UHFFFAOYSA-N
XLogP1.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
CID 45073009
2-propan-2-yl-1-(3-propan-2-ylphenyl)piperazine
CID 64938811
methyl 2-[(2R)-2-propan-2-ylpiperazin-1-yl]benzoate
CID 45073007
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 45073187
3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 45072796
1-(3,4-dichlorophenyl)-2-propan-2-ylpiperazine
CID 64936711
methyl 3-(2,3-diaminomorpholin-4-yl)benzoate
CID 174774066
1-(1-phenylpiperazin-2-yl)ethanol
CID 70356757
4-(3-methoxycarbonylphenyl)morpholine-3-carboxylic acid
CID 117009158
methyl 3-(2,2,3-trimethylmorpholin-4-yl)benzoate
CID 178103497
N-[3-(2-propan-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 82250545
methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62673312

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate (CID 45073000) is methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCNCC2C(C)C)c1.
What is the InChIKey of methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate?
The InChIKey is MOADTNNSMVJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)14-10-16-7-8-17(14)13-6-4-5-12(9-13)15(18)19-3/h4-6,9,11,14,16H,7-8,10H2,1-3H3.
What are the key properties of methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate?
methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate has a molecular weight of 262.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate is sourced from PubChem (CID 45073000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).