methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate

C10H19NO2 — CID 153236546

IUPACmethyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate
SMILESCC[C@@H]1CN(C)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C10H19NO2/c1-5-8-6-11(3)7-10(8,2)9(12)13-4/h8H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyWQPHCAWUKHUERY-PSASIEDQSA-N
MW185.27 g/mol
LogP1.14
Rot. Bonds2

About methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate

methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate (PubChem CID 153236546) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate
PubChem CID153236546
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate
SMILESCC[C@@H]1CN(C)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C10H19NO2/c1-5-8-6-11(3)7-10(8,2)9(12)13-4/h8H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyWQPHCAWUKHUERY-PSASIEDQSA-N
XLogP1.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate (CID 153236546) is methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate is CC[C@@H]1CN(C)C[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate?
The InChIKey is WQPHCAWUKHUERY-PSASIEDQSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-8-6-11(3)7-10(8,2)9(12)13-4/h8H,5-7H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate?
methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate has a molecular weight of 185.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-ethyl-1,3-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 153236546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).