4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

C12H19NO4 — CID 53403819

IUPAC4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESC=C1CC(NC(=O)OC(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-7-5-8(10(14)15)9(6-7)13-11(16)17-12(2,3)4/h8-9H,1,5-6H2,2-4H3,(H,13,16)(H,14,15)
InChIKeyXDCPEAITKWRVEB-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.93
Rot. Bonds2

About 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (PubChem CID 53403819) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
PubChem CID53403819
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESC=C1CC(NC(=O)OC(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-7-5-8(10(14)15)9(6-7)13-11(16)17-12(2,3)4/h8-9H,1,5-6H2,2-4H3,(H,13,16)(H,14,15)
InChIKeyXDCPEAITKWRVEB-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (CID 53403819) is 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is C=C1CC(NC(=O)OC(C)(C)C)C(C(=O)O)C1.
What is the InChIKey of 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is XDCPEAITKWRVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7-5-8(10(14)15)9(6-7)13-11(16)17-12(2,3)4/h8-9H,1,5-6H2,2-4H3,(H,13,16)(H,14,15).
What are the key properties of 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 53403819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).