tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate

C20H24ClN3O5 — CID 71601275

IUPACtert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2COCC2=C2COC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O5/c1-20(2,3)29-19(26)24-17-11-28-9-15(17)14-8-27-10-16(14)23(24)18(25)22-13-6-4-12(21)5-7-13/h4-7,16-17H,8-11H2,1-3H3,(H,22,25)/t16-,17+/m0/s1
InChIKeyJTQQBQFCGWXPPC-DLBZAZTESA-N
MW421.88 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate

tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate (PubChem CID 71601275) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate
PubChem CID71601275
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Nametert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2COCC2=C2COC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O5/c1-20(2,3)29-19(26)24-17-11-28-9-15(17)14-8-27-10-16(14)23(24)18(25)22-13-6-4-12(21)5-7-13/h4-7,16-17H,8-11H2,1-3H3,(H,22,25)/t16-,17+/m0/s1
InChIKeyJTQQBQFCGWXPPC-DLBZAZTESA-N
XLogP3.43
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 132539762
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
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CID 169202754
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CID 174768401
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CID 110749558
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CID 175704250
(4R)-3-[(4-chlorophenyl)carbamoyl]-1,3-oxazolidine-4-carboxylic acid
CID 58691300
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
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate?
The IUPAC name of 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) is tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate?
The canonical SMILES for tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2COCC2=C2COC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate?
The InChIKey is JTQQBQFCGWXPPC-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24ClN3O5/c1-20(2,3)29-19(26)24-17-11-28-9-15(17)14-8-27-10-16(14)23(24)18(25)22-13-6-4-12(21)5-7-13/h4-7,16-17H,8-11H2,1-3H3,(H,22,25)/t16-,17+/m0/s1.
What are the key properties of tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate?
tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate has a molecular weight of 421.88 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate is sourced from PubChem (CID 71601275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).