(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H18N2O3S — CID 124794669

IUPAC(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(SC#N)cc(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H18N2O3S/c1-9-5-13(24-8-19)6-10(2)16(9)20-17(21)14-11-3-4-12(7-11)15(14)18(22)23/h3-6,11-12,14-15H,7H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,14-,15+/m0/s1
InChIKeyNINRBSUBDDSGPW-NZBPQXDJSA-N
MW342.42 g/mol
LogP3.34
Rot. Bonds4

About (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124794669) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124794669
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(SC#N)cc(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H18N2O3S/c1-9-5-13(24-8-19)6-10(2)16(9)20-17(21)14-11-3-4-12(7-11)15(14)18(22)23/h3-6,11-12,14-15H,7H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,14-,15+/m0/s1
InChIKeyNINRBSUBDDSGPW-NZBPQXDJSA-N
XLogP3.34
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124794669) is (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(SC#N)cc(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NINRBSUBDDSGPW-NZBPQXDJSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-9-5-13(24-8-19)6-10(2)16(9)20-17(21)14-11-3-4-12(7-11)15(14)18(22)23/h3-6,11-12,14-15H,7H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,14-,15+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124794669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).