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

C17H27NO6 — CID 21027492

IUPAC[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27NO6/c1-11(19)22-13-9-8-12(10-13)18(14(20)23-16(2,3)4)15(21)24-17(5,6)7/h8-9,12-13H,10H2,1-7H3/t12-,13-/m1/s1
InChIKeyHLFFXMFFBIBKDJ-CHWSQXEVSA-N
MW341.40 g/mol
LogP3.42
Rot. Bonds2

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

[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate (PubChem CID 21027492) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
PubChem CID21027492
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27NO6/c1-11(19)22-13-9-8-12(10-13)18(14(20)23-16(2,3)4)15(21)24-17(5,6)7/h8-9,12-13H,10H2,1-7H3/t12-,13-/m1/s1
InChIKeyHLFFXMFFBIBKDJ-CHWSQXEVSA-N
XLogP3.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate (CID 21027492) is [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The InChIKey is HLFFXMFFBIBKDJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H27NO6/c1-11(19)22-13-9-8-12(10-13)18(14(20)23-16(2,3)4)15(21)24-17(5,6)7/h8-9,12-13H,10H2,1-7H3/t12-,13-/m1/s1.
What are the key properties of [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate has a molecular weight of 341.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 21027492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).