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

C9H17NO2 — CID 91603419

IUPACethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@@H](C)N1
InChIInChI=1S/C9H17NO2/c1-4-12-8(11)9(3)6-5-7(2)10-9/h7,10H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyAQHVUWNXHULFGI-APPZFPTMSA-N
MW171.24 g/mol
LogP1.08
Rot. Bonds2

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

ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate (PubChem CID 91603419) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate
PubChem CID91603419
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@@H](C)N1
InChIInChI=1S/C9H17NO2/c1-4-12-8(11)9(3)6-5-7(2)10-9/h7,10H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyAQHVUWNXHULFGI-APPZFPTMSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate (CID 91603419) is ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C)CC[C@@H](C)N1.
What is the InChIKey of ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate?
The InChIKey is AQHVUWNXHULFGI-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-12-8(11)9(3)6-5-7(2)10-9/h7,10H,4-6H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate?
ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91603419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).