(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid

C9H11NO5 — CID 118383825

IUPAC(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid
SMILESC#CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C9H11NO5/c1-2-3-15-6-4-7(8(11)12)10(5-6)9(13)14/h1,6-7H,3-5H2,(H,11,12)(H,13,14)/t6-,7+/m1/s1
InChIKeyIDXRACSKHGFMPM-RQJHMYQMSA-N
MW213.19 g/mol
LogP-0.16
Rot. Bonds3

About (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 118383825) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid
PubChem CID118383825
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid
SMILESC#CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C9H11NO5/c1-2-3-15-6-4-7(8(11)12)10(5-6)9(13)14/h1,6-7H,3-5H2,(H,11,12)(H,13,14)/t6-,7+/m1/s1
InChIKeyIDXRACSKHGFMPM-RQJHMYQMSA-N
XLogP-0.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoroethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 139666877
4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154928693
(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
CID 57440863
4-methoxy-1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192351
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid
CID 12849539
4-(quinolin-8-ylmethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 148566227
(2S,4R)-1-(2-aminoacetyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 138750394
(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
CID 91519767
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 155788478
(2S,4R)-4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154005523
4-piperidin-1-ylpyrrolidine-1,2-dicarboxylic acid
CID 139534258

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid (CID 118383825) is (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid is C#CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is IDXRACSKHGFMPM-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H11NO5/c1-2-3-15-6-4-7(8(11)12)10(5-6)9(13)14/h1,6-7H,3-5H2,(H,11,12)(H,13,14)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 118383825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).