tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate

C18H24ClN3O3 — CID 102108758

IUPACtert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate
SMILESC[C@@H]1C=C[C@H](C)N(C(=O)Nc2ccc(Cl)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClN3O3/c1-12-6-7-13(2)22(17(24)25-18(3,4)5)21(12)16(23)20-15-10-8-14(19)9-11-15/h6-13H,1-5H3,(H,20,23)/t12-,13+/m0/s1
InChIKeyTXUYYXHPHDDLLX-QWHCGFSZSA-N
MW365.86 g/mol
LogP4.67
Rot. Bonds1

About tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate

tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate (PubChem CID 102108758) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate
PubChem CID102108758
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Nametert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate
SMILESC[C@@H]1C=C[C@H](C)N(C(=O)Nc2ccc(Cl)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClN3O3/c1-12-6-7-13(2)22(17(24)25-18(3,4)5)21(12)16(23)20-15-10-8-14(19)9-11-15/h6-13H,1-5H3,(H,20,23)/t12-,13+/m0/s1
InChIKeyTXUYYXHPHDDLLX-QWHCGFSZSA-N
XLogP4.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate
CID 71601275
tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate
CID 132539762
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174768401
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
tert-butyl (2R)-2-[(4-chlorophenyl)carbamoylamino]propanoate
CID 80979261
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169179944
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71481971

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate (CID 102108758) is tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate is C[C@@H]1C=C[C@H](C)N(C(=O)Nc2ccc(Cl)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate?
The InChIKey is TXUYYXHPHDDLLX-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-12-6-7-13(2)22(17(24)25-18(3,4)5)21(12)16(23)20-15-10-8-14(19)9-11-15/h6-13H,1-5H3,(H,20,23)/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate?
tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate has a molecular weight of 365.86 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate is sourced from PubChem (CID 102108758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).