(4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid

C16H26N2O6 — CID 151301530

IUPAC(4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
SMILESCC=CCC1(C(=O)O)C[C@@H](N(C)C(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C16H26N2O6/c1-6-7-8-16(12(19)20)9-11(10-18(16)13(21)22)17(5)14(23)24-15(2,3)4/h6-7,11H,8-10H2,1-5H3,(H,19,20)(H,21,22)/t11-,16?/m1/s1
InChIKeyOCNGVIOWSWJHOY-ZVDHGWRTSA-N
MW342.39 g/mol
LogP2.40
Rot. Bonds4

About (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid

(4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 151301530) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
PubChem CID151301530
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
SMILESCC=CCC1(C(=O)O)C[C@@H](N(C)C(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C16H26N2O6/c1-6-7-8-16(12(19)20)9-11(10-18(16)13(21)22)17(5)14(23)24-15(2,3)4/h6-7,11H,8-10H2,1-5H3,(H,19,20)(H,21,22)/t11-,16?/m1/s1
InChIKeyOCNGVIOWSWJHOY-ZVDHGWRTSA-N
XLogP2.40
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid (CID 151301530) is (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid is CC=CCC1(C(=O)O)C[C@@H](N(C)C(=O)OC(C)(C)C)CN1C(=O)O.
What is the InChIKey of (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is OCNGVIOWSWJHOY-ZVDHGWRTSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-6-7-8-16(12(19)20)9-11(10-18(16)13(21)22)17(5)14(23)24-15(2,3)4/h6-7,11H,8-10H2,1-5H3,(H,19,20)(H,21,22)/t11-,16?/m1/s1.
What are the key properties of (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid?
(4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 342.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 151301530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).