benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate

C16H23NO4 — CID 170255533

IUPACbenzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate
SMILESCO[C@H]([C@@H](C)C(=O)OCc1ccccc1)[C@@H]1CCC[NH+]1[O-]
InChIInChI=1S/C16H23NO4/c1-12(15(20-2)14-9-6-10-17(14)19)16(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3/t12-,14+,15-/m1/s1
InChIKeyNOSPFQBJCXWJCW-VHDGCEQUSA-N
MW293.36 g/mol
LogP0.93
Rot. Bonds6

About benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate

benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate (PubChem CID 170255533) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate
PubChem CID170255533
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebenzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate
SMILESCO[C@H]([C@@H](C)C(=O)OCc1ccccc1)[C@@H]1CCC[NH+]1[O-]
InChIInChI=1S/C16H23NO4/c1-12(15(20-2)14-9-6-10-17(14)19)16(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3/t12-,14+,15-/m1/s1
InChIKeyNOSPFQBJCXWJCW-VHDGCEQUSA-N
XLogP0.93
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate?
The IUPAC name of benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate (CID 170255533) is benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate.
What is the SMILES notation for benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate?
The canonical SMILES for benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate is CO[C@H]([C@@H](C)C(=O)OCc1ccccc1)[C@@H]1CCC[NH+]1[O-].
What is the InChIKey of benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate?
The InChIKey is NOSPFQBJCXWJCW-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(15(20-2)14-9-6-10-17(14)19)16(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,17H,6,9-11H2,1-2H3/t12-,14+,15-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate?
benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate has a molecular weight of 293.36 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate is sourced from PubChem (CID 170255533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).