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

C15H26N2O4 — CID 163650846

IUPACmethyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCNCC[C@]1(C(=O)OC)C=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-11-6-7-15(10-11,8-9-16-4)12(18)20-5/h6-7,11,16H,8-10H2,1-5H3,(H,17,19)/t11-,15-/m1/s1
InChIKeyIMCLEFVTYQYBSY-IAQYHMDHSA-N
MW298.38 g/mol
LogP1.61
Rot. Bonds5

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

methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (PubChem CID 163650846) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
PubChem CID163650846
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCNCC[C@]1(C(=O)OC)C=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-11-6-7-15(10-11,8-9-16-4)12(18)20-5/h6-7,11,16H,8-10H2,1-5H3,(H,17,19)/t11-,15-/m1/s1
InChIKeyIMCLEFVTYQYBSY-IAQYHMDHSA-N
XLogP1.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (CID 163650846) is methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is CNCC[C@]1(C(=O)OC)C=C[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The InChIKey is IMCLEFVTYQYBSY-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-11-6-7-15(10-11,8-9-16-4)12(18)20-5/h6-7,11,16H,8-10H2,1-5H3,(H,17,19)/t11-,15-/m1/s1.
What are the key properties of methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-1-[2-(methylamino)ethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 163650846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).