tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C16H22N2O3 — CID 140786987

IUPACtert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](c1ccc(N)cc1)O2
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-9-12-8-13(18)14(20-12)10-4-6-11(17)7-5-10/h4-7,12-14H,8-9,17H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyRPMYZEMAXYCREY-MELADBBJSA-N
MW290.36 g/mol
LogP2.72
Rot. Bonds1

About tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 140786987) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID140786987
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](c1ccc(N)cc1)O2
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-9-12-8-13(18)14(20-12)10-4-6-11(17)7-5-10/h4-7,12-14H,8-9,17H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyRPMYZEMAXYCREY-MELADBBJSA-N
XLogP2.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl 6-(4-aminobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146589302
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175839857
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 140786987) is tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](c1ccc(N)cc1)O2.
What is the InChIKey of tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is RPMYZEMAXYCREY-MELADBBJSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-9-12-8-13(18)14(20-12)10-4-6-11(17)7-5-10/h4-7,12-14H,8-9,17H2,1-3H3/t12-,13-,14+/m0/s1.
What are the key properties of tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,4S)-3-(4-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 140786987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).