(2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid

C9H13NO4 — CID 10943483

IUPAC(2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=CCOC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H13NO4/c1-2-6-14-9(13)10-5-3-4-7(10)8(11)12/h2,7H,1,3-6H2,(H,11,12)/t7-/m0/s1
InChIKeySFXCFSFLIIUEAX-ZETCQYMHSA-N
MW199.21 g/mol
LogP0.86
Rot. Bonds3

About (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid

(2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 10943483) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID10943483
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=CCOC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H13NO4/c1-2-6-14-9(13)10-5-3-4-7(10)8(11)12/h2,7H,1,3-6H2,(H,11,12)/t7-/m0/s1
InChIKeySFXCFSFLIIUEAX-ZETCQYMHSA-N
XLogP0.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid (CID 10943483) is (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid is C=CCOC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is SFXCFSFLIIUEAX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-6-14-9(13)10-5-3-4-7(10)8(11)12/h2,7H,1,3-6H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10943483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).