(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid

C10H16NO4+ — CID 78224487

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid
SMILESC=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p+1/t6-,7+,9-/m0/s1
InChIKeyVLSMHEGGTFMBBZ-OOZYFLPDSA-O
MW214.24 g/mol
LogP-0.70
Rot. Bonds4

About (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 78224487) has the molecular formula C10H16NO4+ and a molecular weight of 214.24 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID78224487
Molecular FormulaC10H16NO4+
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid
SMILESC=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p+1/t6-,7+,9-/m0/s1
InChIKeyVLSMHEGGTFMBBZ-OOZYFLPDSA-O
XLogP-0.70
TPSA91.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Domoic Acid
CID 5282253
alpha-Kainic acid
CID 10255
Isodomoic acid E
CID 44568340
Dihydrokainic acid
CID 107883
Kainate
CID 73755076
isodomoic acid F
CID 101790920
isodomoic acid D
CID 6442551
Domoic acid C5'-diastereomer
CID 5311075
CID 44338126
CID 44338126
Domoate(2-)
CID 24916945
(2S,3S,4S)-3-(carboxylatomethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate
CID 40469935
Isodomoic acid A
CID 6442601

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid (CID 78224487) is (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid is C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is VLSMHEGGTFMBBZ-OOZYFLPDSA-O. The full InChI is InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p+1/t6-,7+,9-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 214.24 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 78224487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).