tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate

C17H25N5O4 — CID 139512603

IUPACtert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)NNC(=O)c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25N5O4/c1-12(23)19-20-15(24)13-6-5-7-18-14(13)21-8-10-22(11-9-21)16(25)26-17(2,3)4/h5-7H,8-11H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyZPLQIIPFEARRMF-UHFFFAOYSA-N
MW363.42 g/mol
LogP0.92
Rot. Bonds2

About tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 139512603) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID139512603
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Nametert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)NNC(=O)c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25N5O4/c1-12(23)19-20-15(24)13-6-5-7-18-14(13)21-8-10-22(11-9-21)16(25)26-17(2,3)4/h5-7H,8-11H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyZPLQIIPFEARRMF-UHFFFAOYSA-N
XLogP0.92
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl 4-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541722
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-[2-(dimethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 110312079
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-[3-(2,3,4,5-tetrahydropyridin-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541732
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
CID 22036242
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate (CID 139512603) is tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate is CC(=O)NNC(=O)c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZPLQIIPFEARRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-12(23)19-20-15(24)13-6-5-7-18-14(13)21-8-10-22(11-9-21)16(25)26-17(2,3)4/h5-7H,8-11H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 139512603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).