ethyl 3,5-dimethylpyrrolidine-2-carboxylate

C9H17NO2 — CID 21100534

IUPACethyl 3,5-dimethylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(C)CC1C
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h6-8,10H,4-5H2,1-3H3
InChIKeyHYRDQRXIKXKKQP-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds2

About ethyl 3,5-dimethylpyrrolidine-2-carboxylate

ethyl 3,5-dimethylpyrrolidine-2-carboxylate (PubChem CID 21100534) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3,5-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethylpyrrolidine-2-carboxylate
PubChem CID21100534
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3,5-dimethylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(C)CC1C
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h6-8,10H,4-5H2,1-3H3
InChIKeyHYRDQRXIKXKKQP-UHFFFAOYSA-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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Related Compounds

2-Ethylhexyl pyroglutamate
CID 107251
Leucine-proline anhydride
CID 57275499
Ethyl 3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 13150528
ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride
CID 43409681
Ethyl 2-ethylpyrrolidine-2-carboxylate
CID 58405851
2,5-diethyl (2R,5R)-pyrrolidine-2,5-dicarboxylate hydrochloride
CID 69034724
Methyl 5,5-dimethylpyrrolidine-2-carboxylate hydrochloride
CID 85847873
Methyl 3-methylpyrrolidine-2-carboxylate
CID 14959565
Ethyl 4-methylpiperidine-2-carboxylate
CID 15697772
Ethyl (2S,4S)-4-Methylpipecolate
CID 15697773
Methyl 2-propylpyrrolidine-2-carboxylate
CID 77884787
2,5-diethyl (2R,5S)-pyrrolidine-2,5-dicarboxylate hydrochloride
CID 91754625

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethylpyrrolidine-2-carboxylate (CID 21100534) is ethyl 3,5-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethylpyrrolidine-2-carboxylate is CCOC(=O)C1NC(C)CC1C.
What is the InChIKey of ethyl 3,5-dimethylpyrrolidine-2-carboxylate?
The InChIKey is HYRDQRXIKXKKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h6-8,10H,4-5H2,1-3H3.
What are the key properties of ethyl 3,5-dimethylpyrrolidine-2-carboxylate?
ethyl 3,5-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 3,5-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 21100534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).