ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate

C16H25NO4 — CID 54383796

IUPACethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC
InChIInChI=1S/C16H25NO4/c1-6-20-14(18)11(2)9-12-7-8-13(10-12)17-15(19)21-16(3,4)5/h7-8,12-13H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyVBURJYYBRUKULN-CHWSQXEVSA-N
MW295.38 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate

ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate (PubChem CID 54383796) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
PubChem CID54383796
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC
InChIInChI=1S/C16H25NO4/c1-6-20-14(18)11(2)9-12-7-8-13(10-12)17-15(19)21-16(3,4)5/h7-8,12-13H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyVBURJYYBRUKULN-CHWSQXEVSA-N
XLogP2.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate (CID 54383796) is ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate is C=C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate?
The InChIKey is VBURJYYBRUKULN-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-20-14(18)11(2)9-12-7-8-13(10-12)17-15(19)21-16(3,4)5/h7-8,12-13H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-/m1/s1.
What are the key properties of ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate?
ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate has a molecular weight of 295.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 54383796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).