ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate

C11H21NO4 — CID 101447735

IUPACethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
SMILESCCOC(=O)[C@@H](O)[C@@H]1C[C@H](OC)[C@H](C)N1C
InChIInChI=1S/C11H21NO4/c1-5-16-11(14)10(13)8-6-9(15-4)7(2)12(8)3/h7-10,13H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1
InChIKeyVZGXYBSIWKGWJW-XKNYDFJKSA-N
MW231.29 g/mol
LogP0.02
Rot. Bonds4

About ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate

ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate (PubChem CID 101447735) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
PubChem CID101447735
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
SMILESCCOC(=O)[C@@H](O)[C@@H]1C[C@H](OC)[C@H](C)N1C
InChIInChI=1S/C11H21NO4/c1-5-16-11(14)10(13)8-6-9(15-4)7(2)12(8)3/h7-10,13H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1
InChIKeyVZGXYBSIWKGWJW-XKNYDFJKSA-N
XLogP0.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate with MolForge

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Related Compounds

2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methyl-pyrrolidin-2-yl]acetic acid
CID 71589116
2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethyl-pyrrolidin-1-ium-2-yl]acetic acid
CID 71589114
2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1,1-dimethylpyrrolidin-1-ium-2-yl]acetic acid
CID 71589115
2-[4-Hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid
CID 78123265
ethyl (2R)-2-hydroxy-2-[(2R,4R,5R)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
CID 134963911
ethyl (2R)-2-[(1R,3R,8aR)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
CID 134963927
hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 141078521
3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 23636178
5-[[Butyl(2-hydroxyethyl)amino]methyl]oxolane-2-carboxylic acid
CID 55053844
5-[[3-Hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
CID 55053981
5-[[Propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid
CID 62298368
5-[[Pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
CID 62298380

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate (CID 101447735) is ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate is CCOC(=O)[C@@H](O)[C@@H]1C[C@H](OC)[C@H](C)N1C.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate?
The InChIKey is VZGXYBSIWKGWJW-XKNYDFJKSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-16-11(14)10(13)8-6-9(15-4)7(2)12(8)3/h7-10,13H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate?
ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate has a molecular weight of 231.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 101447735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).