butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate

C19H32N6O5 — CID 68602163

IUPACbutyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(Cc2cn[nH]n2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H32N6O5/c1-5-6-11-29-18(28)25-9-7-24(8-10-25)16(26)15(12-14-13-20-23-22-14)21-17(27)30-19(2,3)4/h13,15H,5-12H2,1-4H3,(H,21,27)(H,20,22,23)
InChIKeyBZUUVFXKQULCPP-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.32
Rot. Bonds7

About butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate

butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 68602163) has the molecular formula C19H32N6O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate
PubChem CID68602163
Molecular FormulaC19H32N6O5
Molecular Weight424.50 g/mol
Exact Mass424.24
IUPAC Namebutyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(Cc2cn[nH]n2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H32N6O5/c1-5-6-11-29-18(28)25-9-7-24(8-10-25)16(26)15(12-14-13-20-23-22-14)21-17(27)30-19(2,3)4/h13,15H,5-12H2,1-4H3,(H,21,27)(H,20,22,23)
InChIKeyBZUUVFXKQULCPP-UHFFFAOYSA-N
XLogP1.32
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 87455666
butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 87120286
ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 45140549
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
CID 66648616
butyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-oxo-6-phenyl-1H-pyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 45142441
butyl aziridine-1-carboxylate
CID 12641
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601700
tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 91120666

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate (CID 68602163) is butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(Cc2cn[nH]n2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is BZUUVFXKQULCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O5/c1-5-6-11-29-18(28)25-9-7-24(8-10-25)16(26)15(12-14-13-20-23-22-14)21-17(27)30-19(2,3)4/h13,15H,5-12H2,1-4H3,(H,21,27)(H,20,22,23).
What are the key properties of butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate?
butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).