ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate

C8H15NO2 — CID 94411103

IUPACethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC[C@@H]1C
InChIInChI=1S/C8H15NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyTVTNJIINRHALKA-BQBZGAKWSA-N
MW157.21 g/mol
LogP0.41
Rot. Bonds2

About ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate

ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate (PubChem CID 94411103) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
PubChem CID94411103
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC[C@@H]1C
InChIInChI=1S/C8H15NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyTVTNJIINRHALKA-BQBZGAKWSA-N
XLogP0.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S,4R)-3-methylpiperidine-4-carboxylate
CID 27282207
ethyl (3S,4S)-3-methylpiperidine-4-carboxylate
CID 27282210
3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561
ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate
CID 91664549
ethyl (3R,4R)-4-methoxypyrrolidine-3-carboxylate
CID 167739334
cyclopentylmethyl 4-methylpyrrolidine-3-carboxylate
CID 66321572
ethyl (3R,4S)-4-cyclopropylpyrrolidine-3-carboxylate
CID 131850205
ethyl (3S,4R)-4-cyclopropylpyrrolidine-3-carboxylate
CID 131632236
methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride
CID 131632354
2-ethoxy-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572449
ethyl (3R,4R)-4-cyclobutylpyrrolidine-3-carboxylate
CID 155904778
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate (CID 94411103) is ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CNC[C@@H]1C.
What is the InChIKey of ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is TVTNJIINRHALKA-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate?
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 157.21 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 94411103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).