(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid

C10H17NO4 — CID 12849539

IUPAC(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid
SMILESCCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1
InChIInChI=1S/C10H17NO4/c1-3-4-15-8-5-9(10(13)14)11(6-8)7(2)12/h8-9H,3-6H2,1-2H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyJJQUHWQYQMDRLC-BDAKNGLRSA-N
MW215.25 g/mol
LogP0.49
Rot. Bonds4

About (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid (PubChem CID 12849539) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid
PubChem CID12849539
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid
SMILESCCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1
InChIInChI=1S/C10H17NO4/c1-3-4-15-8-5-9(10(13)14)11(6-8)7(2)12/h8-9H,3-6H2,1-2H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyJJQUHWQYQMDRLC-BDAKNGLRSA-N
XLogP0.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoroethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 139666877
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
CID 57315166
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid
CID 118383825
1-[(2S)-2-aminopentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107569128
1-[(2S,4R)-4-ethoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 153365620
1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61159250
(2S,4R)-1-(2-aminoacetyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 138750394
(2S,4S)-4-(carboxymethoxy)-1-methylpyrrolidine-2-carboxylic acid
CID 170367502
(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid (CID 12849539) is (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid is CCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1.
What is the InChIKey of (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid?
The InChIKey is JJQUHWQYQMDRLC-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-4-15-8-5-9(10(13)14)11(6-8)7(2)12/h8-9H,3-6H2,1-2H3,(H,13,14)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12849539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).