(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid

C14H23NO4 — CID 155346436

IUPAC(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H23NO4/c1-6-7-10-8-15(9-14(10,5)11(16)17)12(18)19-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,16,17)/t10-,14+/m0/s1
InChIKeyIJZOWYSWFIJJFV-IINYFYTJSA-N
MW269.34 g/mol
LogP2.52
Rot. Bonds3

About (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid

(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid (PubChem CID 155346436) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
PubChem CID155346436
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H23NO4/c1-6-7-10-8-15(9-14(10,5)11(16)17)12(18)19-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,16,17)/t10-,14+/m0/s1
InChIKeyIJZOWYSWFIJJFV-IINYFYTJSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic 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 (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid (CID 155346436) is (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid is C=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)O.
What is the InChIKey of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The InChIKey is IJZOWYSWFIJJFV-IINYFYTJSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-7-10-8-15(9-14(10,5)11(16)17)12(18)19-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,16,17)/t10-,14+/m0/s1.
What are the key properties of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid?
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155346436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).