(E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate

C19H24F2N2O7 — CID 21021913

IUPAC(E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CNCCN1C(=O)OCc1ccc(OC(F)F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H20F2N2O3.C4H4O4/c1-2-12-9-18-7-8-19(12)15(20)21-10-11-3-5-13(6-4-11)22-14(16)17;5-3(6)1-2-4(7)8/h3-6,12,14,18H,2,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m1./s1
InChIKeyOFDTUWZWYFHFDN-SNXORLAUSA-N
MW430.40 g/mol
LogP2.32
Rot. Bonds7

About (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate

(E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate (PubChem CID 21021913) has the molecular formula C19H24F2N2O7 and a molecular weight of 430.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
PubChem CID21021913
Molecular FormulaC19H24F2N2O7
Molecular Weight430.40 g/mol
Exact Mass430.16
IUPAC Name(E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CNCCN1C(=O)OCc1ccc(OC(F)F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H20F2N2O3.C4H4O4/c1-2-12-9-18-7-8-19(12)15(20)21-10-11-3-5-13(6-4-11)22-14(16)17;5-3(6)1-2-4(7)8/h3-6,12,14,18H,2,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m1./s1
InChIKeyOFDTUWZWYFHFDN-SNXORLAUSA-N
XLogP2.32
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119471466
benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579
(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141844
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
[2-fluoro-5-(3-phenoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142341
[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143976
(2,6-difluoro-3-methoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69144074
[4-(difluoromethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 62672938
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141655
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate (CID 21021913) is (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CNCCN1C(=O)OCc1ccc(OC(F)F)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The InChIKey is OFDTUWZWYFHFDN-SNXORLAUSA-N. The full InChI is InChI=1S/C15H20F2N2O3.C4H4O4/c1-2-12-9-18-7-8-19(12)15(20)21-10-11-3-5-13(6-4-11)22-14(16)17;5-3(6)1-2-4(7)8/h3-6,12,14,18H,2,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
(E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate has a molecular weight of 430.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 21021913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).