(1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid

C13H21NO4 — CID 69035792

IUPAC(1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-13(10(15)16)7-6-9(8-13)14-11(17)18-12(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m0/s1
InChIKeyGOZRINKFPCQNSL-TVQRCGJNSA-N
MW255.31 g/mol
LogP2.32
Rot. Bonds3

About (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid

(1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 69035792) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID69035792
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-13(10(15)16)7-6-9(8-13)14-11(17)18-12(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m0/s1
InChIKeyGOZRINKFPCQNSL-TVQRCGJNSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.32
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 (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid (CID 69035792) is (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid is CC[C@@]1(C(=O)O)C=C[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is GOZRINKFPCQNSL-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-13(10(15)16)7-6-9(8-13)14-11(17)18-12(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m0/s1.
What are the key properties of (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
(1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 69035792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).