methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate

C9H17NO2 — CID 134974486

IUPACmethyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@H](C)CN1
InChIInChI=1S/C9H17NO2/c1-7-5-8(10-6-7)3-4-9(11)12-2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyLVDFLPJVUCNSST-JGVFFNPUSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds3

About methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate

methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate (PubChem CID 134974486) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate
PubChem CID134974486
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@H](C)CN1
InChIInChI=1S/C9H17NO2/c1-7-5-8(10-6-7)3-4-9(11)12-2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyLVDFLPJVUCNSST-JGVFFNPUSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-Aza-bicyclo[3.2.1]octane-6-carboxylic acid methyl ester
CID 44304818
Methyl 2-(pyrrolidin-2-yl)propanoate
CID 13778723
8-Azabicyclo[3.2.1]octane-3-carboxylic acid, methyl ester, hydrochloride (1:1), (3-exo)-
CID 86811242
Tert-butyl 5-azaspiro(3.4)octane-2-carboxylate
CID 73977850
Methyl (2r,4s)-5-azaspiro[3.4]octane-2-carboxylate
CID 137942441
rac-methyl(3R,4R)-4-cyclohexylpyrrolidine-3-carboxylatehydrochloride
CID 155822502
rac-methyl (2R,3S)-2-cyclopropylpyrrolidine-3-carboxylate
CID 155858437
methyl (1R)-1-fluoro-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 146162180
(2R,3R)-Methyl 2-isopropylpyrrolidine-3-carboxylate
CID 11252266
3-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropanoic acid
CID 118102876
3-[(2R)-4,4-difluoropyrrolidin-2-yl]-2-methylpropanoic acid
CID 118102927
Ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate
CID 122416806

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate (CID 134974486) is methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate is COC(=O)CC[C@@H]1C[C@H](C)CN1.
What is the InChIKey of methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate?
The InChIKey is LVDFLPJVUCNSST-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-5-8(10-6-7)3-4-9(11)12-2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate?
methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate has a molecular weight of 171.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4S)-4-methylpyrrolidin-2-yl]propanoate is sourced from PubChem (CID 134974486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).