methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate

C10H17NO3 — CID 89393988

IUPACmethyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)N1[C@@H](C)CC[C@H]1C(=O)OC
InChIInChI=1S/C10H17NO3/c1-4-9(12)11-7(2)5-6-8(11)10(13)14-3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyVWQLBCDVGAVPNN-YUMQZZPRSA-N
MW199.25 g/mol
LogP0.95
Rot. Bonds2

About methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate

methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate (PubChem CID 89393988) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate
PubChem CID89393988
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)N1[C@@H](C)CC[C@H]1C(=O)OC
InChIInChI=1S/C10H17NO3/c1-4-9(12)11-7(2)5-6-8(11)10(13)14-3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyVWQLBCDVGAVPNN-YUMQZZPRSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 161467903
butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 162190772
1-(2-acetyl-5-methylpyrrolidin-1-yl)propan-1-one;ethane
CID 142269040
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
methyl (3R,6S)-6-methyl-1-propanoylpiperidine-3-carboxylate
CID 169210735
methyl (2S,5S)-5-methyl-1-propan-2-ylpyrrolidine-2-carboxylate
CID 167396219
dimethyl (2S,5S)-5-propylpyrrolidine-1,2-dicarboxylate
CID 14523837
2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid
CID 162681176
dimethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11053097
(2R,5R)-2-methoxycarbonyl-5-propylpyrrolidine-1-carboxylic acid
CID 150419156
methyl (2R,5R)-5-methyl-1-methylsulfonylpyrrolidine-2-carboxylate
CID 99995918
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate (CID 89393988) is methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate is CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate?
The InChIKey is VWQLBCDVGAVPNN-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-9(12)11-7(2)5-6-8(11)10(13)14-3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate?
methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 89393988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).