cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C21H27FeNO4 — CID 157185174

IUPACcyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCOC(=O)[C@H](CC=C[c-]1cccc1)NC(=O)OC(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C16H22NO4.C5H5.Fe/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-7-10-12-8-5-6-9-12;1-2-4-5-3-1;/h5-10,13H,11H2,1-4H3,(H,17,19);1-5H;/q2*-1;+2/t13-;;/m0../s1
InChIKeyAPAOSGZKVLZCQB-GXKRWWSZSA-N
MW413.30 g/mol
LogP4.28
Rot. Bonds5

About cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 157185174) has the molecular formula C21H27FeNO4 and a molecular weight of 413.30 g/mol. Its IUPAC name is cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Namecyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID157185174
Molecular FormulaC21H27FeNO4
Molecular Weight413.30 g/mol
Exact Mass413.13
IUPAC Namecyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCOC(=O)[C@H](CC=C[c-]1cccc1)NC(=O)OC(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C16H22NO4.C5H5.Fe/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-7-10-12-8-5-6-9-12;1-2-4-5-3-1;/h5-10,13H,11H2,1-4H3,(H,17,19);1-5H;/q2*-1;+2/t13-;;/m0../s1
InChIKeyAPAOSGZKVLZCQB-GXKRWWSZSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
CID 11311830
methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 141494210
methyl (E,2S)-5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 71501506
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate
CID 135696834
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate
CID 11145189
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 157185174) is cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is COC(=O)[C@H](CC=C[c-]1cccc1)NC(=O)OC(C)(C)C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is APAOSGZKVLZCQB-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H22NO4.C5H5.Fe/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-7-10-12-8-5-6-9-12;1-2-4-5-3-1;/h5-10,13H,11H2,1-4H3,(H,17,19);1-5H;/q2*-1;+2/t13-;;/m0../s1.
What are the key properties of cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 413.30 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 157185174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).