tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C16H23N3O2 — CID 175839857

IUPACtert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNC2)C1c1ccc(N)cc1
InChIInChI=1S/C16H23N3O2/c1-15(2,3)21-14(20)19-10-16(8-18-9-16)13(19)11-4-6-12(17)7-5-11/h4-7,13,18H,8-10,17H2,1-3H3
InChIKeyNWTKPVXXPQKCET-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.15
Rot. Bonds1

About tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 175839857) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID175839857
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNC2)C1c1ccc(N)cc1
InChIInChI=1S/C16H23N3O2/c1-15(2,3)21-14(20)19-10-16(8-18-9-16)13(19)11-4-6-12(17)7-5-11/h4-7,13,18H,8-10,17H2,1-3H3
InChIKeyNWTKPVXXPQKCET-UHFFFAOYSA-N
XLogP2.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-pyridin-3-yl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175918955
tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 169101643
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl 3-(6-cyano-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175789532
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 140786987
tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176550350
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 118903420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 175839857) is tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CNC2)C1c1ccc(N)cc1.
What is the InChIKey of tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is NWTKPVXXPQKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-15(2,3)21-14(20)19-10-16(8-18-9-16)13(19)11-4-6-12(17)7-5-11/h4-7,13,18H,8-10,17H2,1-3H3.
What are the key properties of tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175839857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).