ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate

C9H17NO2 — CID 13414040

IUPACethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1[C@H](C)CC[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)10-7(2)5-6-8(10)3/h7-8H,4-6H2,1-3H3/t7-,8+
InChIKeyQNCVOSGYCFMOFD-OCAPTIKFSA-N
MW171.24 g/mol
LogP2.02
Rot. Bonds1

About ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate

ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate (PubChem CID 13414040) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate
PubChem CID13414040
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1[C@H](C)CC[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)10-7(2)5-6-8(10)3/h7-8H,4-6H2,1-3H3/t7-,8+
InChIKeyQNCVOSGYCFMOFD-OCAPTIKFSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate (CID 13414040) is ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate is CCOC(=O)N1[C@H](C)CC[C@@H]1C.
What is the InChIKey of ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate?
The InChIKey is QNCVOSGYCFMOFD-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-12-9(11)10-7(2)5-6-8(10)3/h7-8H,4-6H2,1-3H3/t7-,8+.
What are the key properties of ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate?
ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 13414040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).