(2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid

C16H21NO6 — CID 20501517

IUPAC(2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid
SMILESCC(C)(C)OC(=O)C1(O/N=C(\C(=O)O)c2ccco2)CCCC1
InChIInChI=1S/C16H21NO6/c1-15(2,3)22-14(20)16(8-4-5-9-16)23-17-12(13(18)19)11-7-6-10-21-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)/b17-12-
InChIKeyYBHHJXHQIXMSQV-ATVHPVEESA-N
MW323.35 g/mol
LogP2.74
Rot. Bonds5

About (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid

(2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid (PubChem CID 20501517) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid
PubChem CID20501517
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid
SMILESCC(C)(C)OC(=O)C1(O/N=C(\C(=O)O)c2ccco2)CCCC1
InChIInChI=1S/C16H21NO6/c1-15(2,3)22-14(20)16(8-4-5-9-16)23-17-12(13(18)19)11-7-6-10-21-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)/b17-12-
InChIKeyYBHHJXHQIXMSQV-ATVHPVEESA-N
XLogP2.74
TPSA98.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid?
The IUPAC name of (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid (CID 20501517) is (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid.
What is the SMILES notation for (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid?
The canonical SMILES for (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid is CC(C)(C)OC(=O)C1(O/N=C(\C(=O)O)c2ccco2)CCCC1.
What is the InChIKey of (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid?
The InChIKey is YBHHJXHQIXMSQV-ATVHPVEESA-N. The full InChI is InChI=1S/C16H21NO6/c1-15(2,3)22-14(20)16(8-4-5-9-16)23-17-12(13(18)19)11-7-6-10-21-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)/b17-12-.
What are the key properties of (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid?
(2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid has a molecular weight of 323.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(furan-2-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]oxyiminoacetic acid is sourced from PubChem (CID 20501517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).