pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

C12H21N3OS — CID 139313329

IUPACpyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
SMILESC[C@H](S)N1CC2CC(C1)N2C(=O)N1CCCC1
InChIInChI=1S/C12H21N3OS/c1-9(17)14-7-10-6-11(8-14)15(10)12(16)13-4-2-3-5-13/h9-11,17H,2-8H2,1H3/t9-,10?,11?/m0/s1
InChIKeyOWSHASBWRCTPMF-WHXUTIOJSA-N
MW255.39 g/mol
LogP1.24
Rot. Bonds1

About pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (PubChem CID 139313329) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
PubChem CID139313329
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Namepyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
SMILESC[C@H](S)N1CC2CC(C1)N2C(=O)N1CCCC1
InChIInChI=1S/C12H21N3OS/c1-9(17)14-7-10-6-11(8-14)15(10)12(16)13-4-2-3-5-13/h9-11,17H,2-8H2,1H3/t9-,10?,11?/m0/s1
InChIKeyOWSHASBWRCTPMF-WHXUTIOJSA-N
XLogP1.24
TPSA26.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (CID 139313329) is pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is C[C@H](S)N1CC2CC(C1)N2C(=O)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The InChIKey is OWSHASBWRCTPMF-WHXUTIOJSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(17)14-7-10-6-11(8-14)15(10)12(16)13-4-2-3-5-13/h9-11,17H,2-8H2,1H3/t9-,10?,11?/m0/s1.
What are the key properties of pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone has a molecular weight of 255.39 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[3-[(1S)-1-sulfanylethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is sourced from PubChem (CID 139313329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).