but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate

C22H24F2N2O7S — CID 69187601

IUPACbut-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CNCCN1C(=O)OCc1c(F)cc(OCc2cccs2)cc1F.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H20F2N2O3S.C4H4O4/c1-12-9-21-4-5-22(12)18(23)25-11-15-16(19)7-13(8-17(15)20)24-10-14-3-2-6-26-14;5-3(6)1-2-4(7)8/h2-3,6-8,12,21H,4-5,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m1./s1
InChIKeyPQRLMZCGWNLXGV-UTONKHPSSA-N
MW498.50 g/mol
LogP3.25
Rot. Bonds7

About but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate

but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate (PubChem CID 69187601) has the molecular formula C22H24F2N2O7S and a molecular weight of 498.50 g/mol. Its IUPAC name is but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebut-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate
PubChem CID69187601
Molecular FormulaC22H24F2N2O7S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Namebut-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CNCCN1C(=O)OCc1c(F)cc(OCc2cccs2)cc1F.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H20F2N2O3S.C4H4O4/c1-12-9-21-4-5-22(12)18(23)25-11-15-16(19)7-13(8-17(15)20)24-10-14-3-2-6-26-14;5-3(6)1-2-4(7)8/h2-3,6-8,12,21H,4-5,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m1./s1
InChIKeyPQRLMZCGWNLXGV-UTONKHPSSA-N
XLogP3.25
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate?
The IUPAC name of but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate (CID 69187601) is but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate is C[C@@H]1CNCCN1C(=O)OCc1c(F)cc(OCc2cccs2)cc1F.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate?
The InChIKey is PQRLMZCGWNLXGV-UTONKHPSSA-N. The full InChI is InChI=1S/C18H20F2N2O3S.C4H4O4/c1-12-9-21-4-5-22(12)18(23)25-11-15-16(19)7-13(8-17(15)20)24-10-14-3-2-6-26-14;5-3(6)1-2-4(7)8/h2-3,6-8,12,21H,4-5,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m1./s1.
What are the key properties of but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate?
but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 69187601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).