[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate

C48H75F2N3O10 — CID 158170169

IUPAC[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)OCC(=O)N(C)CC(=O)OCC)c1F.CCCCCCCCCCCCCc1c[nH]c(C(=O)OCc2oc(=O)oc2C)c1F
InChIInChI=1S/C25H41FN2O5.C23H34FNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-17-27-24(23(20)26)25(31)33-19-21(29)28(3)18-22(30)32-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-25-21(20(18)24)22(26)28-16-19-17(2)29-23(27)30-19/h17,27H,4-16,18-19H2,1-3H3;15,25H,3-14,16H2,1-2H3
InChIKeyFXIWEKGJDBBNIP-UHFFFAOYSA-N
MW892.13 g/mol
LogP11.40
Rot. Bonds33

About [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate

[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate (PubChem CID 158170169) has the molecular formula C48H75F2N3O10 and a molecular weight of 892.13 g/mol. Its IUPAC name is [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate
PubChem CID158170169
Molecular FormulaC48H75F2N3O10
Molecular Weight892.13 g/mol
Exact Mass891.54
IUPAC Name[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)OCC(=O)N(C)CC(=O)OCC)c1F.CCCCCCCCCCCCCc1c[nH]c(C(=O)OCc2oc(=O)oc2C)c1F
InChIInChI=1S/C25H41FN2O5.C23H34FNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-17-27-24(23(20)26)25(31)33-19-21(29)28(3)18-22(30)32-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-25-21(20(18)24)22(26)28-16-19-17(2)29-23(27)30-19/h17,27H,4-16,18-19H2,1-3H3;15,25H,3-14,16H2,1-2H3
InChIKeyFXIWEKGJDBBNIP-UHFFFAOYSA-N
XLogP11.40
TPSA174.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.13
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
CID 138687627
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
3-fluoro-4-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 138687447
3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid
CID 138687450
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
CID 166842545
[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 2-tetradecoxy-1,3-oxazole-4-carboxylate
CID 169131531
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
CID 155367743
ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
CID 142604491
ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
CID 155367818
ethyl 2-(3-nonylfuran-2-yl)acetate
CID 11482904
ethyl 2-(3-hexylfuran-2-yl)acetate
CID 11149114

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate (CID 158170169) is [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate is CCCCCCCCCCCCCc1c[nH]c(C(=O)OCC(=O)N(C)CC(=O)OCC)c1F.CCCCCCCCCCCCCc1c[nH]c(C(=O)OCc2oc(=O)oc2C)c1F.
What is the InChIKey of [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate?
The InChIKey is FXIWEKGJDBBNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41FN2O5.C23H34FNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-17-27-24(23(20)26)25(31)33-19-21(29)28(3)18-22(30)32-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-25-21(20(18)24)22(26)28-16-19-17(2)29-23(27)30-19/h17,27H,4-16,18-19H2,1-3H3;15,25H,3-14,16H2,1-2H3.
What are the key properties of [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate?
[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate has a molecular weight of 892.13 g/mol, XLogP of 11.40, 33 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158170169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).