2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid

C10H17NO7S — CID 134872683

IUPAC2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid
SMILESCCOC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1CC(=O)O
InChIInChI=1S/C10H17NO7S/c1-3-17-10(14)11-5-4-8(18-19(2,15)16)7(11)6-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyVXFYFWGHAKNFMS-SFYZADRCSA-N
MW295.31 g/mol
LogP0.04
Rot. Bonds5

About 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid

2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid (PubChem CID 134872683) has the molecular formula C10H17NO7S and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid
PubChem CID134872683
Molecular FormulaC10H17NO7S
Molecular Weight295.31 g/mol
Exact Mass295.07
IUPAC Name2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid
SMILESCCOC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1CC(=O)O
InChIInChI=1S/C10H17NO7S/c1-3-17-10(14)11-5-4-8(18-19(2,15)16)7(11)6-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyVXFYFWGHAKNFMS-SFYZADRCSA-N
XLogP0.04
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate
CID 87832607
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
2-(2-butyl-1-ethoxycarbonylpiperidin-4-yl)acetic acid
CID 70272502
ethyl (2R,3R)-2-(3-bromo-2-oxopropyl)-3-methoxypiperidine-1-carboxylate
CID 95473730
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 131424901
ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 83488189
ethyl (2R,4S)-2,4-diethoxypiperidine-1-carboxylate
CID 131871757
ethyl 2-ethoxypyrrolidine-1-carboxylate
CID 10976224
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid (CID 134872683) is 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid is CCOC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid?
The InChIKey is VXFYFWGHAKNFMS-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO7S/c1-3-17-10(14)11-5-4-8(18-19(2,15)16)7(11)6-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid?
2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid has a molecular weight of 295.31 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 134872683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).