tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate

C23H34N2O2 — CID 58694589

IUPACtert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N)c(C3=CCCCCC3)c2)CC1
InChIInChI=1S/C23H34N2O2/c1-23(2,3)27-22(26)25-14-12-17(13-15-25)19-10-11-21(24)20(16-19)18-8-6-4-5-7-9-18/h8,10-11,16-17H,4-7,9,12-15,24H2,1-3H3
InChIKeyNJHBTBJMTNIHEA-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.73
Rot. Bonds2

About tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 58694589) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID58694589
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Nametert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N)c(C3=CCCCCC3)c2)CC1
InChIInChI=1S/C23H34N2O2/c1-23(2,3)27-22(26)25-14-12-17(13-15-25)19-10-11-21(24)20(16-19)18-8-6-4-5-7-9-18/h8,10-11,16-17H,4-7,9,12-15,24H2,1-3H3
InChIKeyNJHBTBJMTNIHEA-UHFFFAOYSA-N
XLogP5.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate (CID 58694589) is tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(N)c(C3=CCCCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is NJHBTBJMTNIHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-23(2,3)27-22(26)25-14-12-17(13-15-25)19-10-11-21(24)20(16-19)18-8-6-4-5-7-9-18/h8,10-11,16-17H,4-7,9,12-15,24H2,1-3H3.
What are the key properties of tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 370.54 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58694589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).