methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate

C13H21NO3 — CID 155775317

IUPACmethyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)CCCN1C(=O)C(C)C
InChIInChI=1S/C13H21NO3/c1-5-7-13(12(16)17-4)8-6-9-14(13)11(15)10(2)3/h5,10H,1,6-9H2,2-4H3/t13-/m0/s1
InChIKeyPNIUZNPAJGHVRB-ZDUSSCGKSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds4

About methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate

methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 155775317) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID155775317
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)CCCN1C(=O)C(C)C
InChIInChI=1S/C13H21NO3/c1-5-7-13(12(16)17-4)8-6-9-14(13)11(15)10(2)3/h5,10H,1,6-9H2,2-4H3/t13-/m0/s1
InChIKeyPNIUZNPAJGHVRB-ZDUSSCGKSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
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 methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate (CID 155775317) is methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate is C=CC[C@@]1(C(=O)OC)CCCN1C(=O)C(C)C.
What is the InChIKey of methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is PNIUZNPAJGHVRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-7-13(12(16)17-4)8-6-9-14(13)11(15)10(2)3/h5,10H,1,6-9H2,2-4H3/t13-/m0/s1.
What are the key properties of methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate?
methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 155775317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).