N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine

C13H23NO2S — CID 79554926

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCC2CC3CCC2C3)C1
InChIInChI=1S/C13H23NO2S/c15-17(16)4-3-11(9-17)7-14-8-13-6-10-1-2-12(13)5-10/h10-14H,1-9H2
InChIKeyFTJHVAPMBVRVRB-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.45
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine

N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 79554926) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID79554926
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCC2CC3CCC2C3)C1
InChIInChI=1S/C13H23NO2S/c15-17(16)4-3-11(9-17)7-14-8-13-6-10-1-2-12(13)5-10/h10-14H,1-9H2
InChIKeyFTJHVAPMBVRVRB-UHFFFAOYSA-N
XLogP1.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105167856
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 61058397
2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 113289694
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
[2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]cyclohexyl]methanol
CID 79551480
2-(2-bicyclo[2.2.1]heptanylmethylamino)-N,N-diethylacetamide
CID 63683853
2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol
CID 129374501
2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520271
2-(2-bicyclo[2.2.1]heptanylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 63681966
3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoic acid
CID 63682304
(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid
CID 103250955
(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
CID 61150575

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine (CID 79554926) is N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine is O=S1(=O)CCC(CNCC2CC3CCC2C3)C1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is FTJHVAPMBVRVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c15-17(16)4-3-11(9-17)7-14-8-13-6-10-1-2-12(13)5-10/h10-14H,1-9H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 257.40 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 79554926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).