methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate

C15H24INO4 — CID 134951988

IUPACmethyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CCCI)C=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24INO4/c1-14(2,3)21-13(19)17-11-6-8-15(10-11,7-5-9-16)12(18)20-4/h6,8,11H,5,7,9-10H2,1-4H3,(H,17,19)/t11-,15+/m1/s1
InChIKeyFFHKKMOMWFUOEP-ABAIWWIYSA-N
MW409.26 g/mol
LogP3.21
Rot. Bonds5

About methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate

methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (PubChem CID 134951988) has the molecular formula C15H24INO4 and a molecular weight of 409.26 g/mol. Its IUPAC name is methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
PubChem CID134951988
Molecular FormulaC15H24INO4
Molecular Weight409.26 g/mol
Exact Mass409.08
IUPAC Namemethyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CCCI)C=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24INO4/c1-14(2,3)21-13(19)17-11-6-8-15(10-11,7-5-9-16)12(18)20-4/h6,8,11H,5,7,9-10H2,1-4H3,(H,17,19)/t11-,15+/m1/s1
InChIKeyFFHKKMOMWFUOEP-ABAIWWIYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (CID 134951988) is methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is COC(=O)[C@@]1(CCCI)C=C[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The InChIKey is FFHKKMOMWFUOEP-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H24INO4/c1-14(2,3)21-13(19)17-11-6-8-15(10-11,7-5-9-16)12(18)20-4/h6,8,11H,5,7,9-10H2,1-4H3,(H,17,19)/t11-,15+/m1/s1.
What are the key properties of methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate has a molecular weight of 409.26 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 134951988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).