methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate

C11H19NO4 — CID 167396183

IUPACmethyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](OC(C)=O)CCN1C(C)C
InChIInChI=1S/C11H19NO4/c1-7(2)12-6-5-9(16-8(3)13)10(12)11(14)15-4/h7,9-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyTZHSKDQYKSPSTR-UWVGGRQHSA-N
MW229.28 g/mol
LogP0.57
Rot. Bonds3

About methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate

methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 167396183) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID167396183
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](OC(C)=O)CCN1C(C)C
InChIInChI=1S/C11H19NO4/c1-7(2)12-6-5-9(16-8(3)13)10(12)11(14)15-4/h7,9-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyTZHSKDQYKSPSTR-UWVGGRQHSA-N
XLogP0.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
Proline, N-methyl-, butyl ester
CID 527835
Butyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638587
Ethyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638641
(S)-Ethyl 1-methylpyrrolidine-2-carboxylate
CID 784720
(Ethoxymethyl)proline methyl ester
CID 129816433
Trepirium
CID 71513
4-Fluoro-3-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 90158758
butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate
CID 126670559
2-O-butyl 1-O-tert-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate
CID 126670561
Methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate
CID 165403441

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate (CID 167396183) is methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](OC(C)=O)CCN1C(C)C.
What is the InChIKey of methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is TZHSKDQYKSPSTR-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(2)12-6-5-9(16-8(3)13)10(12)11(14)15-4/h7,9-10H,5-6H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate?
methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-acetyloxy-1-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 167396183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).