[(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate

C16H27NO5 — CID 87885201

IUPAC[(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(N(OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO5/c1-11(18)20-13-9-8-12(10-13)17(22-16(5,6)7)14(19)21-15(2,3)4/h8-9,12-13H,10H2,1-7H3/t12?,13-/m1/s1
InChIKeyRTCLEUHHHGWKMT-ZGTCLIOFSA-N
MW313.39 g/mol
LogP3.21
Rot. Bonds3

About [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate

[(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate (PubChem CID 87885201) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
PubChem CID87885201
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name[(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(N(OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO5/c1-11(18)20-13-9-8-12(10-13)17(22-16(5,6)7)14(19)21-15(2,3)4/h8-9,12-13H,10H2,1-7H3/t12?,13-/m1/s1
InChIKeyRTCLEUHHHGWKMT-ZGTCLIOFSA-N
XLogP3.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate (CID 87885201) is [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=CC(N(OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The InChIKey is RTCLEUHHHGWKMT-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H27NO5/c1-11(18)20-13-9-8-12(10-13)17(22-16(5,6)7)14(19)21-15(2,3)4/h8-9,12-13H,10H2,1-7H3/t12?,13-/m1/s1.
What are the key properties of [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
[(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate has a molecular weight of 313.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 87885201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).