3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid

C16H25NO6 — CID 54383719

IUPAC3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C16H25NO6/c1-5-22-14(20)12(13(18)19)9-10-6-7-11(8-10)17-15(21)23-16(2,3)4/h6-7,10-12H,5,8-9H2,1-4H3,(H,17,21)(H,18,19)/t10-,11+,12?/m0/s1
InChIKeyVBTKEAADLLVOSL-WIKAKEFZSA-N
MW327.38 g/mol
LogP2.11
Rot. Bonds6

About 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid

3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid (PubChem CID 54383719) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid
PubChem CID54383719
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C16H25NO6/c1-5-22-14(20)12(13(18)19)9-10-6-7-11(8-10)17-15(21)23-16(2,3)4/h6-7,10-12H,5,8-9H2,1-4H3,(H,17,21)(H,18,19)/t10-,11+,12?/m0/s1
InChIKeyVBTKEAADLLVOSL-WIKAKEFZSA-N
XLogP2.11
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid (CID 54383719) is 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid is CCOC(=O)C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid?
The InChIKey is VBTKEAADLLVOSL-WIKAKEFZSA-N. The full InChI is InChI=1S/C16H25NO6/c1-5-22-14(20)12(13(18)19)9-10-6-7-11(8-10)17-15(21)23-16(2,3)4/h6-7,10-12H,5,8-9H2,1-4H3,(H,17,21)(H,18,19)/t10-,11+,12?/m0/s1.
What are the key properties of 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid?
3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 54383719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).