2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid

C13H21NO5S — CID 104517767

IUPAC2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)C2CCCCS2(=O)=O)CCC1
InChIInChI=1S/C13H21NO5S/c15-11(16)8-13(5-3-6-13)9-14-12(17)10-4-1-2-7-20(10,18)19/h10H,1-9H2,(H,14,17)(H,15,16)
InChIKeyPOKDLESZAHRNJN-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.71
Rot. Bonds5

About 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid

2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 104517767) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
PubChem CID104517767
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)C2CCCCS2(=O)=O)CCC1
InChIInChI=1S/C13H21NO5S/c15-11(16)8-13(5-3-6-13)9-14-12(17)10-4-1-2-7-20(10,18)19/h10H,1-9H2,(H,14,17)(H,15,16)
InChIKeyPOKDLESZAHRNJN-UHFFFAOYSA-N
XLogP0.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(cyclohexanecarbonylamino)methyl]cyclobutyl]acetic acid
CID 81164623
2-[1-[(cycloheptanecarbonylamino)methyl]cyclobutyl]acetic acid
CID 81164488
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
2-[1-[[(2-cycloheptylacetyl)amino]methyl]cyclobutyl]acetic acid
CID 114457209
2-[1-[[(2,2-dimethylcyclopropanecarbonyl)amino]methyl]cyclobutyl]acetic acid
CID 107000485
2-[1-[[[(2R)-oxolane-2-carbonyl]amino]methyl]cyclobutyl]acetic acid
CID 104855883
2-[1-[(oxolane-2-carbonylamino)methyl]cyclobutyl]acetic acid
CID 81163593
2-[1-[(cyclohexylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164862
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide
CID 104520201
2-[1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclobutyl]acetic acid
CID 81161187
2-[1-[(dimethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164855

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid (CID 104517767) is 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNC(=O)C2CCCCS2(=O)=O)CCC1.
What is the InChIKey of 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is POKDLESZAHRNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c15-11(16)8-13(5-3-6-13)9-14-12(17)10-4-1-2-7-20(10,18)19/h10H,1-9H2,(H,14,17)(H,15,16).
What are the key properties of 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 303.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 104517767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).