ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate

C8H15NO2 — CID 155921196

IUPACethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN[C@H]1C
InChIInChI=1S/C8H15NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyMRIXTLRKLFKVDQ-BQBZGAKWSA-N
MW157.21 g/mol
LogP0.55
Rot. Bonds2

About ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate

ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate (PubChem CID 155921196) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
PubChem CID155921196
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN[C@H]1C
InChIInChI=1S/C8H15NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyMRIXTLRKLFKVDQ-BQBZGAKWSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl 3-[(2-methylpyrrolidine-3-carbonyl)amino]propanoate
CID 79389205
ethyl 1-(2-methylpyrrolidine-3-carbonyl)piperidine-3-carboxylate
CID 79383234
ethyl (3S,4R)-3-methylpiperidine-4-carboxylate
CID 27282207
ethyl (3S,4S)-3-methylpiperidine-4-carboxylate
CID 27282210
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923
ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
CID 125042037
(2R,3R)-2-methylpyrrolidine-3-carboxylic acid
CID 10887930
2-methylpyrrolidine-3-carbohydrazide
CID 79384311
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate (CID 155921196) is ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CCN[C@H]1C.
What is the InChIKey of ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate?
The InChIKey is MRIXTLRKLFKVDQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate?
ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate has a molecular weight of 157.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155921196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).