tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate

C28H34ClFN4O5 — CID 69367903

IUPACtert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C28H34ClFN4O5/c1-18(35)31-24-11-20(29)7-10-25(24)38-17-26(36)32-13-22-15-33(27(37)39-28(2,3)4)16-23(14-32)34(22)12-19-5-8-21(30)9-6-19/h5-11,22-23H,12-17H2,1-4H3,(H,31,35)
InChIKeyVEMVTHSYRUSLKJ-UHFFFAOYSA-N
MW561.05 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 69367903) has the molecular formula C28H34ClFN4O5 and a molecular weight of 561.05 g/mol. Its IUPAC name is tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID69367903
Molecular FormulaC28H34ClFN4O5
Molecular Weight561.05 g/mol
Exact Mass560.22
IUPAC Nametert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C28H34ClFN4O5/c1-18(35)31-24-11-20(29)7-10-25(24)38-17-26(36)32-13-22-15-33(27(37)39-28(2,3)4)16-23(14-32)34(22)12-19-5-8-21(30)9-6-19/h5-11,22-23H,12-17H2,1-4H3,(H,31,35)
InChIKeyVEMVTHSYRUSLKJ-UHFFFAOYSA-N
XLogP4.15
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.05
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 159450888
N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide
CID 58946895
tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 58946742
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154373294
tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate
CID 58946737
N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
CID 69104859
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263874
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium
CID 143249186
[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate (CID 69367903) is tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate is CC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)N2Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is VEMVTHSYRUSLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O5/c1-18(35)31-24-11-20(29)7-10-25(24)38-17-26(36)32-13-22-15-33(27(37)39-28(2,3)4)16-23(14-32)34(22)12-19-5-8-21(30)9-6-19/h5-11,22-23H,12-17H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 561.05 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 69367903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).