3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid

C18H26N4O4 — CID 67268071

IUPAC3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
SMILESCC#CCn1c(C(=O)O)cnc1N1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N4O4/c1-5-6-10-22-14(15(23)24)11-19-16(22)21-9-7-8-13(12-21)20-17(25)26-18(2,3)4/h11,13H,7-10,12H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyFXSUJHKITORZBZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.10
Rot. Bonds4

About 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid

3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid (PubChem CID 67268071) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
PubChem CID67268071
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
SMILESCC#CCn1c(C(=O)O)cnc1N1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26N4O4/c1-5-6-10-22-14(15(23)24)11-19-16(22)21-9-7-8-13(12-21)20-17(25)26-18(2,3)4/h11,13H,7-10,12H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyFXSUJHKITORZBZ-UHFFFAOYSA-N
XLogP2.10
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperidin-3-yl]carbamate
CID 141338121
tert-butyl N-[1-(1-but-2-ynyl-5-methyl-4,7-dioxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate
CID 69199608
tert-butyl N-[1-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate;ethane
CID 164595496
tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
CID 66753947
tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate
CID 69201359
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
CID 69202860
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
CID 164595559
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid?
The IUPAC name of 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid (CID 67268071) is 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid is CC#CCn1c(C(=O)O)cnc1N1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid?
The InChIKey is FXSUJHKITORZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-5-6-10-22-14(15(23)24)11-19-16(22)21-9-7-8-13(12-21)20-17(25)26-18(2,3)4/h11,13H,7-10,12H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid?
3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67268071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).