2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid

C8H14N2O6S — CID 168658950

IUPAC2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid
SMILESNCC1CC(=O)N(C(CS(=O)(=O)O)C(=O)O)C1
InChIInChI=1S/C8H14N2O6S/c9-2-5-1-7(11)10(3-5)6(8(12)13)4-17(14,15)16/h5-6H,1-4,9H2,(H,12,13)(H,14,15,16)
InChIKeyMZXYGZBDOPDSAL-UHFFFAOYSA-N
MW266.27 g/mol
LogP-1.87
Rot. Bonds5

About 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid (PubChem CID 168658950) has the molecular formula C8H14N2O6S and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid
PubChem CID168658950
Molecular FormulaC8H14N2O6S
Molecular Weight266.27 g/mol
Exact Mass266.06
IUPAC Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid
SMILESNCC1CC(=O)N(C(CS(=O)(=O)O)C(=O)O)C1
InChIInChI=1S/C8H14N2O6S/c9-2-5-1-7(11)10(3-5)6(8(12)13)4-17(14,15)16/h5-6H,1-4,9H2,(H,12,13)(H,14,15,16)
InChIKeyMZXYGZBDOPDSAL-UHFFFAOYSA-N
XLogP-1.87
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid
CID 168669419
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 168658755
(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168658757
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanedioic acid
CID 168680383
6-amino-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674969
(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168658772
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168680298
(2R)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-sulfanylpropanoic acid
CID 168698989

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid?
The IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid (CID 168658950) is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid?
The canonical SMILES for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid is NCC1CC(=O)N(C(CS(=O)(=O)O)C(=O)O)C1.
What is the InChIKey of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid?
The InChIKey is MZXYGZBDOPDSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6S/c9-2-5-1-7(11)10(3-5)6(8(12)13)4-17(14,15)16/h5-6H,1-4,9H2,(H,12,13)(H,14,15,16).
What are the key properties of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid?
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid has a molecular weight of 266.27 g/mol, XLogP of -1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid is sourced from PubChem (CID 168658950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).