(E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid

C12H19NO4 — CID 20774687

IUPAC(E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-4-5-9(13)6-7-10(14)15/h6-7,9H,4-5,8H2,1-3H3,(H,14,15)/b7-6+/t9-/m0/s1
InChIKeyWVZOWSAYQHINTR-UCUJLANTSA-N
MW241.29 g/mol
LogP2.03
Rot. Bonds2

About (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid

(E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 20774687) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID20774687
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-4-5-9(13)6-7-10(14)15/h6-7,9H,4-5,8H2,1-3H3,(H,14,15)/b7-6+/t9-/m0/s1
InChIKeyWVZOWSAYQHINTR-UCUJLANTSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic 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 (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid (CID 20774687) is (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is WVZOWSAYQHINTR-UCUJLANTSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-4-5-9(13)6-7-10(14)15/h6-7,9H,4-5,8H2,1-3H3,(H,14,15)/b7-6+/t9-/m0/s1.
What are the key properties of (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
(E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 20774687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).