tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate

C14H23BrN4O3 — CID 103554501

IUPACtert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate
SMILESCn1ncc(Br)c1C(N)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23BrN4O3/c1-14(2,3)22-13(20)19-5-6-21-8-10(19)11(16)12-9(15)7-17-18(12)4/h7,10-11H,5-6,8,16H2,1-4H3
InChIKeyCKZGPGBHVVHXDY-UHFFFAOYSA-N
MW375.27 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate

tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate (PubChem CID 103554501) has the molecular formula C14H23BrN4O3 and a molecular weight of 375.27 g/mol. Its IUPAC name is tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate
PubChem CID103554501
Molecular FormulaC14H23BrN4O3
Molecular Weight375.27 g/mol
Exact Mass374.10
IUPAC Nametert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate
SMILESCn1ncc(Br)c1C(N)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23BrN4O3/c1-14(2,3)22-13(20)19-5-6-21-8-10(19)11(16)12-9(15)7-17-18(12)4/h7,10-11H,5-6,8,16H2,1-4H3
InChIKeyCKZGPGBHVVHXDY-UHFFFAOYSA-N
XLogP1.82
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[amino(pyridin-3-yl)methyl]morpholine-4-carboxylate
CID 103554531
tert-butyl 3-[1-amino-2-(4-methylphenyl)ethyl]morpholine-4-carboxylate
CID 103554425
tert-butyl 3-[amino-(3-ethylphenyl)methyl]morpholine-4-carboxylate
CID 103554420
tert-butyl 3-[hydroxy(pyrazin-2-yl)methyl]morpholine-4-carboxylate
CID 103554275
tert-butyl 3-(5-aminopyrimidin-2-yl)morpholine-4-carboxylate
CID 172992700
tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554529
(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
CID 66845289
tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate
CID 103554180
tert-butyl 3-(1-aminohex-5-ynyl)morpholine-4-carboxylate
CID 103554376
tert-butyl 3-[1-amino-2-(2-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554383
tert-butyl 3-[1-hydroxy-2-(1-methyltriazol-4-yl)ethyl]morpholine-4-carboxylate
CID 107048261
tert-butyl 3-(1-ethoxy-1,3-dioxobutan-2-yl)morpholine-4-carboxylate
CID 178201481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate (CID 103554501) is tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate is Cn1ncc(Br)c1C(N)C1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate?
The InChIKey is CKZGPGBHVVHXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O3/c1-14(2,3)22-13(20)19-5-6-21-8-10(19)11(16)12-9(15)7-17-18(12)4/h7,10-11H,5-6,8,16H2,1-4H3.
What are the key properties of tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate?
tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate has a molecular weight of 375.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 103554501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).