2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate

C7H13N2O3S- — CID 84674328

IUPAC2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate
SMILESNCC1CCCN1C(=O)CS(=O)[O-]
InChIInChI=1S/C7H14N2O3S/c8-4-6-2-1-3-9(6)7(10)5-13(11)12/h6H,1-5,8H2,(H,11,12)/p-1
InChIKeyMPOUUQFZFBVNIV-UHFFFAOYSA-M
MW205.26 g/mol
LogP-1.18
Rot. Bonds3

About 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate

2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate (PubChem CID 84674328) has the molecular formula C7H13N2O3S- and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate
PubChem CID84674328
Molecular FormulaC7H13N2O3S-
Molecular Weight205.26 g/mol
Exact Mass205.07
IUPAC Name2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate
SMILESNCC1CCCN1C(=O)CS(=O)[O-]
InChIInChI=1S/C7H14N2O3S/c8-4-6-2-1-3-9(6)7(10)5-13(11)12/h6H,1-5,8H2,(H,11,12)/p-1
InChIKeyMPOUUQFZFBVNIV-UHFFFAOYSA-M
XLogP-1.18
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate?
The IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate (CID 84674328) is 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate.
What is the SMILES notation for 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate?
The canonical SMILES for 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate is NCC1CCCN1C(=O)CS(=O)[O-].
What is the InChIKey of 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate?
The InChIKey is MPOUUQFZFBVNIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14N2O3S/c8-4-6-2-1-3-9(6)7(10)5-13(11)12/h6H,1-5,8H2,(H,11,12)/p-1.
What are the key properties of 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate?
2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate has a molecular weight of 205.26 g/mol, XLogP of -1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethanesulfinate is sourced from PubChem (CID 84674328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).