2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid

C11H18N2O3S — CID 104569486

IUPAC2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CCN2CCCC12
InChIInChI=1S/C11H18N2O3S/c14-10(6-17-7-11(15)16)12-8-3-5-13-4-1-2-9(8)13/h8-9H,1-7H2,(H,12,14)(H,15,16)
InChIKeyHMASJJCODKXGOB-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.16
Rot. Bonds5

About 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569486) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569486
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CCN2CCCC12
InChIInChI=1S/C11H18N2O3S/c14-10(6-17-7-11(15)16)12-8-3-5-13-4-1-2-9(8)13/h8-9H,1-7H2,(H,12,14)(H,15,16)
InChIKeyHMASJJCODKXGOB-UHFFFAOYSA-N
XLogP0.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid (CID 104569486) is 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NC1CCN2CCCC12.
What is the InChIKey of 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is HMASJJCODKXGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-10(6-17-7-11(15)16)12-8-3-5-13-4-1-2-9(8)13/h8-9H,1-7H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 258.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).