3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C13H22N2O3S — CID 81039400

IUPAC3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H22N2O3S/c14-12-9-4-3-8(6-9)11(12)13(16)15-7-10-2-1-5-19(10,17)18/h8-12H,1-7,14H2,(H,15,16)
InChIKeyBMAKWIQJQZSZBZ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.05
Rot. Bonds3

About 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 81039400) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID81039400
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H22N2O3S/c14-12-9-4-3-8(6-9)11(12)13(16)15-7-10-2-1-5-19(10,17)18/h8-12H,1-7,14H2,(H,15,16)
InChIKeyBMAKWIQJQZSZBZ-UHFFFAOYSA-N
XLogP0.05
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 81039400) is 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is NC1C2CCC(C2)C1C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BMAKWIQJQZSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c14-12-9-4-3-8(6-9)11(12)13(16)15-7-10-2-1-5-19(10,17)18/h8-12H,1-7,14H2,(H,15,16).
What are the key properties of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 81039400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).