2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid

C9H15NO5 — CID 174164366

IUPAC2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid
SMILESCOC(=O)[C@@H]1[C@H](OCC(=O)O)CCN1C
InChIInChI=1S/C9H15NO5/c1-10-4-3-6(15-5-7(11)12)8(10)9(13)14-2/h6,8H,3-5H2,1-2H3,(H,11,12)/t6-,8+/m1/s1
InChIKeyUEDBLJFMBIYUHI-SVRRBLITSA-N
MW217.22 g/mol
LogP-0.67
Rot. Bonds4

About 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid

2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid (PubChem CID 174164366) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid
PubChem CID174164366
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid
SMILESCOC(=O)[C@@H]1[C@H](OCC(=O)O)CCN1C
InChIInChI=1S/C9H15NO5/c1-10-4-3-6(15-5-7(11)12)8(10)9(13)14-2/h6,8H,3-5H2,1-2H3,(H,11,12)/t6-,8+/m1/s1
InChIKeyUEDBLJFMBIYUHI-SVRRBLITSA-N
XLogP-0.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxy-1-methylpyrrolidin-2-yl)ethanone
CID 176999093
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]oxyacetic acid
CID 104564872
2-[1-(3-methoxypropanoyl)piperidin-4-yl]oxyacetic acid
CID 63869728
2-(1-methylpiperazin-2-yl)oxyacetic acid
CID 70343021
2-[1-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperidin-4-yl]oxyacetic acid
CID 63877473
methyl (2R,3R)-3-methoxy-1-phenylpyrrolidine-2-carboxylate
CID 164769702
2-[1-[2-(ethylamino)-2-oxoethyl]piperidin-4-yl]oxyacetic acid
CID 55252054
2-(1-heptylpiperidin-4-yl)oxyacetic acid
CID 63905083
2-[1-(4-methoxybutan-2-yl)piperidin-4-yl]oxyacetic acid
CID 65065379
2-[2-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]-2-oxoethoxy]acetic acid
CID 61329048
2-[1-[2-(2-methoxyethoxy)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid
CID 63876279
2-[1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]piperidin-4-yl]oxyacetic acid
CID 63902809

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid (CID 174164366) is 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid is COC(=O)[C@@H]1[C@H](OCC(=O)O)CCN1C.
What is the InChIKey of 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid?
The InChIKey is UEDBLJFMBIYUHI-SVRRBLITSA-N. The full InChI is InChI=1S/C9H15NO5/c1-10-4-3-6(15-5-7(11)12)8(10)9(13)14-2/h6,8H,3-5H2,1-2H3,(H,11,12)/t6-,8+/m1/s1.
What are the key properties of 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid?
2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid has a molecular weight of 217.22 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 174164366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).