methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate

C11H19NO2 — CID 163595838

IUPACmethyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(C)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-5-6-9-7-12(3)8-11(9,2)10(13)14-4/h5,9H,1,6-8H2,2-4H3/t9-,11+/m0/s1
InChIKeyGTIWRANURZKNPL-GXSJLCMTSA-N
MW197.28 g/mol
LogP1.30
Rot. Bonds3

About methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate

methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 163595838) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID163595838
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(C)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-5-6-9-7-12(3)8-11(9,2)10(13)14-4/h5,9H,1,6-8H2,2-4H3/t9-,11+/m0/s1
InChIKeyGTIWRANURZKNPL-GXSJLCMTSA-N
XLogP1.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.30
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 (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate (CID 163595838) is methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@H]1CN(C)C[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is GTIWRANURZKNPL-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-6-9-7-12(3)8-11(9,2)10(13)14-4/h5,9H,1,6-8H2,2-4H3/t9-,11+/m0/s1.
What are the key properties of methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate?
methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 163595838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).