1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate

C23H41NO4 — CID 102236361

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCCCCCCCCCCCC1=C(C)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C23H41NO4/c1-7-8-9-10-11-12-13-14-15-16-19-18(2)17-24(20(19)21(25)27-6)22(26)28-23(3,4)5/h20H,7-17H2,1-6H3/t20-/m0/s1
InChIKeyQMAWWLILXRXQPA-FQEVSTJZSA-N
MW395.58 g/mol
LogP6.02
Rot. Bonds11

About 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 102236361) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID102236361
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCCCCCCCCCCCC1=C(C)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C23H41NO4/c1-7-8-9-10-11-12-13-14-15-16-19-18(2)17-24(20(19)21(25)27-6)22(26)28-23(3,4)5/h20H,7-17H2,1-6H3/t20-/m0/s1
InChIKeyQMAWWLILXRXQPA-FQEVSTJZSA-N
XLogP6.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (2s,9z)-2-[bis(t-butoxycarbonyl)amino]-octadec-9-enoate
CID 129725239
1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
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methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-1-enylidene)nonanoate
CID 44205353
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3-oxocyclopenten-1-yl)butanoate
CID 44204520
methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 117608211
Methyl 3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 117690915
ethane;methyl (2S)-3-(2-methylcyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 144719655
2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate
CID 11346966
2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate
CID 11347402
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-1-enylidene)nonanoate
CID 44205354
1-O-tert-butyl 2-O-methyl (2S)-3-(4-hydroxybutyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 72164624
1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate
CID 101444906

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 102236361) is 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate is CCCCCCCCCCCC1=C(C)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is QMAWWLILXRXQPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H41NO4/c1-7-8-9-10-11-12-13-14-15-16-19-18(2)17-24(20(19)21(25)27-6)22(26)28-23(3,4)5/h20H,7-17H2,1-6H3/t20-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 395.58 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 102236361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).