ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate

C9H17NO2 — CID 57089786

IUPACethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C)[C@H](C)N1
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)8-5-6(2)7(3)10-8/h6-8,10H,4-5H2,1-3H3/t6-,7-,8-/m0/s1
InChIKeyFKOPPLAQXICTLO-FXQIFTODSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds2

About ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate

ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate (PubChem CID 57089786) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate
PubChem CID57089786
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](C)[C@H](C)N1
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)8-5-6(2)7(3)10-8/h6-8,10H,4-5H2,1-3H3/t6-,7-,8-/m0/s1
InChIKeyFKOPPLAQXICTLO-FXQIFTODSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate (CID 57089786) is ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](C)[C@H](C)N1.
What is the InChIKey of ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate?
The InChIKey is FKOPPLAQXICTLO-FXQIFTODSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-12-9(11)8-5-6(2)7(3)10-8/h6-8,10H,4-5H2,1-3H3/t6-,7-,8-/m0/s1.
What are the key properties of ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate?
ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57089786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).