tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate

C25H43ClFN3O7 — CID 142528842

IUPACtert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(Cl)C(NC(=O)C1CC=C(CCCCF)CCN1C(=O)OC(C)(C)C)C1OC(CN)C(O)C(O)C1O
InChIInChI=1S/C25H43ClFN3O7/c1-14(26)18(22-21(33)20(32)19(31)17(13-28)36-22)29-23(34)16-9-8-15(7-5-6-11-27)10-12-30(16)24(35)37-25(2,3)4/h8,14,16-22,31-33H,5-7,9-13,28H2,1-4H3,(H,29,34)
InChIKeyXCOHRDHRFDOFAG-UHFFFAOYSA-N
MW552.08 g/mol
LogP1.37
Rot. Bonds9

About tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 142528842) has the molecular formula C25H43ClFN3O7 and a molecular weight of 552.08 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID142528842
Molecular FormulaC25H43ClFN3O7
Molecular Weight552.08 g/mol
Exact Mass551.28
IUPAC Nametert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(Cl)C(NC(=O)C1CC=C(CCCCF)CCN1C(=O)OC(C)(C)C)C1OC(CN)C(O)C(O)C1O
InChIInChI=1S/C25H43ClFN3O7/c1-14(26)18(22-21(33)20(32)19(31)17(13-28)36-22)29-23(34)16-9-8-15(7-5-6-11-27)10-12-30(16)24(35)37-25(2,3)4/h8,14,16-22,31-33H,5-7,9-13,28H2,1-4H3,(H,29,34)
InChIKeyXCOHRDHRFDOFAG-UHFFFAOYSA-N
XLogP1.37
TPSA154.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 142528842) is tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate is CC(Cl)C(NC(=O)C1CC=C(CCCCF)CCN1C(=O)OC(C)(C)C)C1OC(CN)C(O)C(O)C1O.
What is the InChIKey of tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is XCOHRDHRFDOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClFN3O7/c1-14(26)18(22-21(33)20(32)19(31)17(13-28)36-22)29-23(34)16-9-8-15(7-5-6-11-27)10-12-30(16)24(35)37-25(2,3)4/h8,14,16-22,31-33H,5-7,9-13,28H2,1-4H3,(H,29,34).
What are the key properties of tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 552.08 g/mol, XLogP of 1.37, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-chloropropyl]carbamoyl]-5-(4-fluorobutyl)-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 142528842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).