1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide

C12H21N3O3 — CID 55037774

IUPAC1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NC2CCOCC2)CCCC1
InChIInChI=1S/C12H21N3O3/c13-10(15-17)12(5-1-2-6-12)11(16)14-9-3-7-18-8-4-9/h9,17H,1-8H2,(H2,13,15)(H,14,16)
InChIKeyDBTCMHHSZOSVGM-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.59
Rot. Bonds3

About 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide

1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide (PubChem CID 55037774) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide
PubChem CID55037774
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NC2CCOCC2)CCCC1
InChIInChI=1S/C12H21N3O3/c13-10(15-17)12(5-1-2-6-12)11(16)14-9-3-7-18-8-4-9/h9,17H,1-8H2,(H2,13,15)(H,14,16)
InChIKeyDBTCMHHSZOSVGM-UHFFFAOYSA-N
XLogP0.59
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide (CID 55037774) is 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide is N/C(=N/O)C1(C(=O)NC2CCOCC2)CCCC1.
What is the InChIKey of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide?
The InChIKey is DBTCMHHSZOSVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c13-10(15-17)12(5-1-2-6-12)11(16)14-9-3-7-18-8-4-9/h9,17H,1-8H2,(H2,13,15)(H,14,16).
What are the key properties of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide?
1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide has a molecular weight of 255.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 55037774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).