ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate

C9H17NO2 — CID 91664549

IUPACethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC[C@H]1CC
InChIInChI=1S/C9H17NO2/c1-3-7-5-10-6-8(7)9(11)12-4-2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeySVEHWKCSSNSKAG-SFYZADRCSA-N
MW171.24 g/mol
LogP0.80
Rot. Bonds3

About ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate

ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate (PubChem CID 91664549) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate
PubChem CID91664549
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC[C@H]1CC
InChIInChI=1S/C9H17NO2/c1-3-7-5-10-6-8(7)9(11)12-4-2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeySVEHWKCSSNSKAG-SFYZADRCSA-N
XLogP0.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
ethyl (3R,4R)-4-methoxypyrrolidine-3-carboxylate
CID 167739334
(3R,4S)-4-ethylpyrrolidine-3-carboxylic acid
CID 58977392
ethyl (3R,4S)-4-cyclopropylpyrrolidine-3-carboxylate
CID 131850205
ethyl (3S,4R)-4-cyclopropylpyrrolidine-3-carboxylate
CID 131632236
ethyl (4R)-4-propylpiperidine-3-carboxylate
CID 121479190
ethyl (3R,4R)-4-cyclobutylpyrrolidine-3-carboxylate
CID 155904778
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride
CID 158193834

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate (CID 91664549) is ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CNC[C@H]1CC.
What is the InChIKey of ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate?
The InChIKey is SVEHWKCSSNSKAG-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-7-5-10-6-8(7)9(11)12-4-2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate?
ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 91664549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).