(1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid

C13H19NO3S2 — CID 167836557

IUPAC(1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(O)C1C[C@@H]2C[C@@H](NC(=O)C3CSCCS3)[C@@H]2C1
InChIInChI=1S/C13H19NO3S2/c15-12(11-6-18-1-2-19-11)14-10-5-7-3-8(13(16)17)4-9(7)10/h7-11H,1-6H2,(H,14,15)(H,16,17)/t7-,8?,9-,10-,11?/m1/s1
InChIKeyMLQUKORFNAFBRW-QWPZBJEXSA-N
MW301.43 g/mol
LogP1.45
Rot. Bonds3

About (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid

(1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 167836557) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID167836557
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name(1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(O)C1C[C@@H]2C[C@@H](NC(=O)C3CSCCS3)[C@@H]2C1
InChIInChI=1S/C13H19NO3S2/c15-12(11-6-18-1-2-19-11)14-10-5-7-3-8(13(16)17)4-9(7)10/h7-11H,1-6H2,(H,14,15)(H,16,17)/t7-,8?,9-,10-,11?/m1/s1
InChIKeyMLQUKORFNAFBRW-QWPZBJEXSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid (CID 167836557) is (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid is O=C(O)C1C[C@@H]2C[C@@H](NC(=O)C3CSCCS3)[C@@H]2C1.
What is the InChIKey of (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is MLQUKORFNAFBRW-QWPZBJEXSA-N. The full InChI is InChI=1S/C13H19NO3S2/c15-12(11-6-18-1-2-19-11)14-10-5-7-3-8(13(16)17)4-9(7)10/h7-11H,1-6H2,(H,14,15)(H,16,17)/t7-,8?,9-,10-,11?/m1/s1.
What are the key properties of (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid?
(1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 167836557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).