[2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium

C20H34N4O6 — CID 147254146

IUPAC[2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium
SMILESCC(=C(C1=C([NH2+][O-])CCC1)N1CC(C)C(C)(O)C(NC(=O)OC(C)(C)C)C1)[N+](=O)[O-]
InChIInChI=1S/C20H34N4O6/c1-12-10-23(11-16(20(12,6)26)21-18(25)30-19(3,4)5)17(13(2)24(28)29)14-8-7-9-15(14)22-27/h12,16,26H,7-11,22H2,1-6H3,(H,21,25)
InChIKeyCNGLMNHDGIDCHH-UHFFFAOYSA-N
MW426.51 g/mol
LogP1.59
Rot. Bonds5

About [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium

[2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium (PubChem CID 147254146) has the molecular formula C20H34N4O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium.

Molecular Properties

Compound Name[2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium
PubChem CID147254146
Molecular FormulaC20H34N4O6
Molecular Weight426.51 g/mol
Exact Mass426.25
IUPAC Name[2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium
SMILESCC(=C(C1=C([NH2+][O-])CCC1)N1CC(C)C(C)(O)C(NC(=O)OC(C)(C)C)C1)[N+](=O)[O-]
InChIInChI=1S/C20H34N4O6/c1-12-10-23(11-16(20(12,6)26)21-18(25)30-19(3,4)5)17(13(2)24(28)29)14-8-7-9-15(14)22-27/h12,16,26H,7-11,22H2,1-6H3,(H,21,25)
InChIKeyCNGLMNHDGIDCHH-UHFFFAOYSA-N
XLogP1.59
TPSA144.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium with MolForge

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Related Compounds

tert-butyl N-[(3R,4S,5S)-4-hydroxy-1,4,5-trimethylpiperidin-3-yl]carbamate
CID 126486338
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804
tert-butyl N-[(4R)-2-oxo-1-oxaspiro[4.5]decan-4-yl]carbamate
CID 124676210
4-cyclopropyl-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 165462591
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
tert-butyl N-(2-acetyl-2-methylcyclopentyl)carbamate
CID 165465207
cis-(1S,2S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124575960
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium?
The IUPAC name of [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium (CID 147254146) is [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium.
What is the SMILES notation for [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium?
The canonical SMILES for [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium is CC(=C(C1=C([NH2+][O-])CCC1)N1CC(C)C(C)(O)C(NC(=O)OC(C)(C)C)C1)[N+](=O)[O-].
What is the InChIKey of [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium?
The InChIKey is CNGLMNHDGIDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O6/c1-12-10-23(11-16(20(12,6)26)21-18(25)30-19(3,4)5)17(13(2)24(28)29)14-8-7-9-15(14)22-27/h12,16,26H,7-11,22H2,1-6H3,(H,21,25).
What are the key properties of [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium?
[2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium has a molecular weight of 426.51 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-nitroprop-1-enyl]cyclopenten-1-yl]-oxidoazanium is sourced from PubChem (CID 147254146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).