diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate

C18H29NO6 — CID 54071122

IUPACdiethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC
InChIInChI=1S/C18H29NO6/c1-6-23-15(20)14(16(21)24-7-2)11-12-8-9-13(10-12)19-17(22)25-18(3,4)5/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyMGNDZTMDHRBBOX-QWHCGFSZSA-N
MW355.43 g/mol
LogP2.59
Rot. Bonds7

About diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate

diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate (PubChem CID 54071122) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate
PubChem CID54071122
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Namediethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC
InChIInChI=1S/C18H29NO6/c1-6-23-15(20)14(16(21)24-7-2)11-12-8-9-13(10-12)19-17(22)25-18(3,4)5/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyMGNDZTMDHRBBOX-QWHCGFSZSA-N
XLogP2.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate (CID 54071122) is diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate is CCOC(=O)C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate?
The InChIKey is MGNDZTMDHRBBOX-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H29NO6/c1-6-23-15(20)14(16(21)24-7-2)11-12-8-9-13(10-12)19-17(22)25-18(3,4)5/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,19,22)/t12-,13+/m0/s1.
What are the key properties of diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate?
diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate has a molecular weight of 355.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate is sourced from PubChem (CID 54071122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).