2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid

C14H21NO5S — CID 166242815

IUPAC2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1(C(=O)NC2CCS(=O)(=O)CC2)CC2(CCC2)C1
InChIInChI=1S/C14H21NO5S/c16-11(15-10-2-6-21(19,20)7-3-10)14(12(17)18)8-13(9-14)4-1-5-13/h10H,1-9H2,(H,15,16)(H,17,18)
InChIKeyJBHFZFVZNRJBNZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.71
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid

2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 166242815) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID166242815
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1(C(=O)NC2CCS(=O)(=O)CC2)CC2(CCC2)C1
InChIInChI=1S/C14H21NO5S/c16-11(15-10-2-6-21(19,20)7-3-10)14(12(17)18)8-13(9-14)4-1-5-13/h10H,1-9H2,(H,15,16)(H,17,18)
InChIKeyJBHFZFVZNRJBNZ-UHFFFAOYSA-N
XLogP0.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid (CID 166242815) is 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1(C(=O)NC2CCS(=O)(=O)CC2)CC2(CCC2)C1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is JBHFZFVZNRJBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c16-11(15-10-2-6-21(19,20)7-3-10)14(12(17)18)8-13(9-14)4-1-5-13/h10H,1-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid?
2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)carbamoyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 166242815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).