methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate

C18H24N2O4 — CID 100853368

IUPACmethyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCO3)[C@@H](C)C2)cc1
InChIInChI=1S/C18H24N2O4/c1-13-12-19(15-7-5-14(6-8-15)18(22)23-2)9-10-20(13)17(21)16-4-3-11-24-16/h5-8,13,16H,3-4,9-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyAFIAVYVWYXFSSY-XJKSGUPXSA-N
MW332.40 g/mol
LogP1.69
Rot. Bonds3

About methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate

methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate (PubChem CID 100853368) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
PubChem CID100853368
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCO3)[C@@H](C)C2)cc1
InChIInChI=1S/C18H24N2O4/c1-13-12-19(15-7-5-14(6-8-15)18(22)23-2)9-10-20(13)17(21)16-4-3-11-24-16/h5-8,13,16H,3-4,9-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyAFIAVYVWYXFSSY-XJKSGUPXSA-N
XLogP1.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
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[(2R)-2,4-dimethylpiperazin-1-yl]-(oxolan-2-yl)methanone
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methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299206
methyl 4-[(3S)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299207
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
CID 51104066
methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
CID 117008733
methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate
CID 95595698
methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate
CID 166335484
methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
CID 86876273
[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 134379973

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate (CID 100853368) is methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCO3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate?
The InChIKey is AFIAVYVWYXFSSY-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13-12-19(15-7-5-14(6-8-15)18(22)23-2)9-10-20(13)17(21)16-4-3-11-24-16/h5-8,13,16H,3-4,9-12H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate?
methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate has a molecular weight of 332.40 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 100853368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).