tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate

C16H23BrN2O3 — CID 107239083

IUPACtert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NCc2cccc(Br)c2O)C1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(21)19-12-7-11(8-12)18-9-10-5-4-6-13(17)14(10)20/h4-6,11-12,18,20H,7-9H2,1-3H3,(H,19,21)
InChIKeyPXDIHMGEMIJZSS-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate

tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate (PubChem CID 107239083) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate
PubChem CID107239083
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nametert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NCc2cccc(Br)c2O)C1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(21)19-12-7-11(8-12)18-9-10-5-4-6-13(17)14(10)20/h4-6,11-12,18,20H,7-9H2,1-3H3,(H,19,21)
InChIKeyPXDIHMGEMIJZSS-UHFFFAOYSA-N
XLogP3.30
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(3-bromophenyl)methylamino]cyclobutyl]carbamate
CID 80560677
tert-butyl N-[3-(2,6-dibromoanilino)cyclobutyl]carbamate
CID 107597184
tert-butyl N-[3-[(2-methoxy-3-pyridinyl)methylamino]cyclobutyl]carbamate
CID 103759532
tert-butyl N-[2-[(2-bromophenyl)methylamino]cyclopropyl]carbamate
CID 107237536
tert-butyl N-[3-[(2-methoxyphenyl)methylamino]cyclopentyl]carbamate
CID 103719601
tert-butyl N-[3-[(4-chlorophenyl)methylamino]cyclobutyl]carbamate
CID 80558975
tert-butyl N-[3-[(2,4-dichlorophenyl)methylamino]cyclobutyl]carbamate
CID 107238824
tert-butyl N-[3-(2-bromo-6-methoxyanilino)cyclobutyl]carbamate
CID 178183775
2-bromo-6-[[(3-methoxycyclobutyl)amino]methyl]phenol
CID 104588033
tert-butyl N-[3-[(6-methyl-2-pyridinyl)methylamino]cyclobutyl]carbamate
CID 80560824
tert-butyl N-[3-(2-ethyl-6-methylanilino)cyclobutyl]carbamate
CID 103759544
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate (CID 107239083) is tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(NCc2cccc(Br)c2O)C1.
What is the InChIKey of tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate?
The InChIKey is PXDIHMGEMIJZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(21)19-12-7-11(8-12)18-9-10-5-4-6-13(17)14(10)20/h4-6,11-12,18,20H,7-9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate?
tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate has a molecular weight of 371.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]cyclobutyl]carbamate is sourced from PubChem (CID 107239083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).