tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

C24H34ClNO3 — CID 68576672

IUPACtert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OCCCCl)cc13
InChIInChI=1S/C24H34ClNO3/c1-23(2,3)29-22(27)26-13-11-24-10-5-4-7-19(24)21(26)15-17-8-9-18(16-20(17)24)28-14-6-12-25/h8-9,16,19,21H,4-7,10-15H2,1-3H3/t19-,21+,24+/m0/s1
InChIKeyRUTIOGLQKLHHKA-XZDHIHRUSA-N
MW419.99 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 68576672) has the molecular formula C24H34ClNO3 and a molecular weight of 419.99 g/mol. Its IUPAC name is tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
PubChem CID68576672
Molecular FormulaC24H34ClNO3
Molecular Weight419.99 g/mol
Exact Mass419.22
IUPAC Nametert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OCCCCl)cc13
InChIInChI=1S/C24H34ClNO3/c1-23(2,3)29-22(27)26-13-11-24-10-5-4-7-19(24)21(26)15-17-8-9-18(16-20(17)24)28-14-6-12-25/h8-9,16,19,21H,4-7,10-15H2,1-3H3/t19-,21+,24+/m0/s1
InChIKeyRUTIOGLQKLHHKA-XZDHIHRUSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.99
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The IUPAC name of tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 68576672) is tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.
What is the SMILES notation for tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The canonical SMILES for tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is CC(C)(C)OC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OCCCCl)cc13.
What is the InChIKey of tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The InChIKey is RUTIOGLQKLHHKA-XZDHIHRUSA-N. The full InChI is InChI=1S/C24H34ClNO3/c1-23(2,3)29-22(27)26-13-11-24-10-5-4-7-19(24)21(26)15-17-8-9-18(16-20(17)24)28-14-6-12-25/h8-9,16,19,21H,4-7,10-15H2,1-3H3/t19-,21+,24+/m0/s1.
What are the key properties of tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 419.99 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 68576672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).