(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C16H25NO3S — CID 112723761

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCN1CCSC1=O)C2
InChIInChI=1S/C16H25NO3S/c1-15(2)11-4-6-16(15,3)12(10-11)20-13(18)5-7-17-8-9-21-14(17)19/h11-12H,4-10H2,1-3H3
InChIKeyGQRVKUALKBGDNS-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.30
Rot. Bonds4

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 112723761) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID112723761
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCN1CCSC1=O)C2
InChIInChI=1S/C16H25NO3S/c1-15(2)11-4-6-16(15,3)12(10-11)20-13(18)5-7-17-8-9-21-14(17)19/h11-12H,4-10H2,1-3H3
InChIKeyGQRVKUALKBGDNS-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 112723761) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is CC1(C)C2CCC1(C)C(OC(=O)CCN1CCSC1=O)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is GQRVKUALKBGDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-15(2)11-4-6-16(15,3)12(10-11)20-13(18)5-7-17-8-9-21-14(17)19/h11-12H,4-10H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 311.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 112723761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).