tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate

C19H27BrN4O4 — CID 177261992

IUPACtert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](COc2nc(NC(=O)C3CC3)ccc2Br)C1
InChIInChI=1S/C19H27BrN4O4/c1-19(2,3)28-18(26)24-9-8-21-13(10-24)11-27-17-14(20)6-7-15(23-17)22-16(25)12-4-5-12/h6-7,12-13,21H,4-5,8-11H2,1-3H3,(H,22,23,25)/t13-/m1/s1
InChIKeyGBXFXBCZUICYJN-CYBMUJFWSA-N
MW455.35 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate

tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate (PubChem CID 177261992) has the molecular formula C19H27BrN4O4 and a molecular weight of 455.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
PubChem CID177261992
Molecular FormulaC19H27BrN4O4
Molecular Weight455.35 g/mol
Exact Mass454.12
IUPAC Nametert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](COc2nc(NC(=O)C3CC3)ccc2Br)C1
InChIInChI=1S/C19H27BrN4O4/c1-19(2,3)28-18(26)24-9-8-21-13(10-24)11-27-17-14(20)6-7-15(23-17)22-16(25)12-4-5-12/h6-7,12-13,21H,4-5,8-11H2,1-3H3,(H,22,23,25)/t13-/m1/s1
InChIKeyGBXFXBCZUICYJN-CYBMUJFWSA-N
XLogP2.78
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
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tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
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tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
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tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
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4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
CID 166870488
6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate (CID 177261992) is tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H](COc2nc(NC(=O)C3CC3)ccc2Br)C1.
What is the InChIKey of tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate?
The InChIKey is GBXFXBCZUICYJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27BrN4O4/c1-19(2,3)28-18(26)24-9-8-21-13(10-24)11-27-17-14(20)6-7-15(23-17)22-16(25)12-4-5-12/h6-7,12-13,21H,4-5,8-11H2,1-3H3,(H,22,23,25)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 177261992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).