N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine

C15H29NO3S — CID 64850397

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine
SMILESCC(C)COC1CC(NCC2CCS(=O)(=O)C2)C1(C)C
InChIInChI=1S/C15H29NO3S/c1-11(2)9-19-14-7-13(15(14,3)4)16-8-12-5-6-20(17,18)10-12/h11-14,16H,5-10H2,1-4H3
InChIKeyNVOCWFYLACCFOP-UHFFFAOYSA-N
MW303.47 g/mol
LogP1.85
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine (PubChem CID 64850397) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine
PubChem CID64850397
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine
SMILESCC(C)COC1CC(NCC2CCS(=O)(=O)C2)C1(C)C
InChIInChI=1S/C15H29NO3S/c1-11(2)9-19-14-7-13(15(14,3)4)16-8-12-5-6-20(17,18)10-12/h11-14,16H,5-10H2,1-4H3
InChIKeyNVOCWFYLACCFOP-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine (CID 64850397) is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine is CC(C)COC1CC(NCC2CCS(=O)(=O)C2)C1(C)C.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine?
The InChIKey is NVOCWFYLACCFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-11(2)9-19-14-7-13(15(14,3)4)16-8-12-5-6-20(17,18)10-12/h11-14,16H,5-10H2,1-4H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine has a molecular weight of 303.47 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine is sourced from PubChem (CID 64850397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).