tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate

C25H35N3O4 — CID 171843919

IUPACtert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(c2ccc(NC34CCC(CC3)C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C25H35N3O4/c1-24(2,3)32-21(29)16-28-14-10-18(11-15-28)17-4-6-20(7-5-17)27-25-12-8-19(9-13-25)22(30)26-23(25)31/h4-7,18-19,27H,8-16H2,1-3H3,(H,26,30,31)
InChIKeyMRRJNIXMLDZTAM-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate (PubChem CID 171843919) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate
PubChem CID171843919
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(c2ccc(NC34CCC(CC3)C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C25H35N3O4/c1-24(2,3)32-21(29)16-28-14-10-18(11-15-28)17-4-6-20(7-5-17)27-25-12-8-19(9-13-25)22(30)26-23(25)31/h4-7,18-19,27H,8-16H2,1-3H3,(H,26,30,31)
InChIKeyMRRJNIXMLDZTAM-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]acetate
CID 177197889
tert-butyl 2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]acetate
CID 156516068
tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate
CID 166947699
tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-propan-2-ylbenzimidazol-5-yl]piperidin-1-yl]acetate
CID 156507242
tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate
CID 172591957
2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetic acid;hydrochloride
CID 175756578
tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate
CID 164720239
tert-butyl 2-[4-(2-fluorophenyl)piperidin-1-yl]acetate
CID 156798736
tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2,3-dihydroindol-4-yl]piperidin-1-yl]acetate
CID 170624626
tert-butyl 2-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-1-yl]acetate
CID 170625132
tert-butyl 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 172591640
tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate
CID 172630454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate (CID 171843919) is tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(c2ccc(NC34CCC(CC3)C(=O)NC4=O)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate?
The InChIKey is MRRJNIXMLDZTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-24(2,3)32-21(29)16-28-14-10-18(11-15-28)17-4-6-20(7-5-17)27-25-12-8-19(9-13-25)22(30)26-23(25)31/h4-7,18-19,27H,8-16H2,1-3H3,(H,26,30,31).
What are the key properties of tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate has a molecular weight of 441.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[(2,4-dioxo-3-azabicyclo[3.2.2]nonan-1-yl)amino]phenyl]piperidin-1-yl]acetate is sourced from PubChem (CID 171843919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).