2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid

C15H20ClNO6S — CID 174393297

IUPAC2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)C(=O)OCl)C2.N#CSCC(=O)O
InChIInChI=1S/C12H17ClO4.C3H3NO2S/c1-11(2)7-4-5-12(11,3)8(6-7)16-9(14)10(15)17-13;4-2-7-1-3(5)6/h7-8H,4-6H2,1-3H3;1H2,(H,5,6)/t7-,8?,12-;/m1./s1
InChIKeySNEARHPLKVHXRB-KFEJJNIHSA-N
MW377.85 g/mol
LogP2.73
Rot. Bonds3

About 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid

2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid (PubChem CID 174393297) has the molecular formula C15H20ClNO6S and a molecular weight of 377.85 g/mol. Its IUPAC name is 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid.

Molecular Properties

Compound Name2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid
PubChem CID174393297
Molecular FormulaC15H20ClNO6S
Molecular Weight377.85 g/mol
Exact Mass377.07
IUPAC Name2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)C(=O)OCl)C2.N#CSCC(=O)O
InChIInChI=1S/C12H17ClO4.C3H3NO2S/c1-11(2)7-4-5-12(11,3)8(6-7)16-9(14)10(15)17-13;4-2-7-1-3(5)6/h7-8H,4-6H2,1-3H3;1H2,(H,5,6)/t7-,8?,12-;/m1./s1
InChIKeySNEARHPLKVHXRB-KFEJJNIHSA-N
XLogP2.73
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid?
The IUPAC name of 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid (CID 174393297) is 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid.
What is the SMILES notation for 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid?
The canonical SMILES for 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid is CC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)C(=O)OCl)C2.N#CSCC(=O)O.
What is the InChIKey of 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid?
The InChIKey is SNEARHPLKVHXRB-KFEJJNIHSA-N. The full InChI is InChI=1S/C12H17ClO4.C3H3NO2S/c1-11(2)7-4-5-12(11,3)8(6-7)16-9(14)10(15)17-13;4-2-7-1-3(5)6/h7-8H,4-6H2,1-3H3;1H2,(H,5,6)/t7-,8?,12-;/m1./s1.
What are the key properties of 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid?
2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid has a molecular weight of 377.85 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid is sourced from PubChem (CID 174393297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).