N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine

C9H17FN2O2S — CID 105497860

IUPACN-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2(F)CCNC2)C1
InChIInChI=1S/C9H17FN2O2S/c10-9(2-3-11-6-9)7-12-8-1-4-15(13,14)5-8/h8,11-12H,1-7H2
InChIKeyZMHQEWIJXOCDAJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP-0.54
Rot. Bonds3

About N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 105497860) has the molecular formula C9H17FN2O2S and a molecular weight of 236.31 g/mol. Its IUPAC name is N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID105497860
Molecular FormulaC9H17FN2O2S
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC NameN-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2(F)CCNC2)C1
InChIInChI=1S/C9H17FN2O2S/c10-9(2-3-11-6-9)7-12-8-1-4-15(13,14)5-8/h8,11-12H,1-7H2
InChIKeyZMHQEWIJXOCDAJ-UHFFFAOYSA-N
XLogP-0.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 54927211
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 60856956
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 63923614
1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 64629945
N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine
CID 81105893
N-[(3-fluoropyrrolidin-3-yl)methyl]thiolan-3-amine
CID 105456753
N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-2-amine
CID 105497861
N-[(3-fluoropiperidin-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 105509019
N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothian-3-amine
CID 105509021
N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothian-4-amine
CID 105509022
[1-(1,1-Dioxothian-4-yl)-3-fluoropyrrolidin-3-yl]methanamine
CID 115046719
1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 115900778

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine (CID 105497860) is N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC2(F)CCNC2)C1.
What is the InChIKey of N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is ZMHQEWIJXOCDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O2S/c10-9(2-3-11-6-9)7-12-8-1-4-15(13,14)5-8/h8,11-12H,1-7H2.
What are the key properties of N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 236.31 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoropyrrolidin-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 105497860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).