ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate

C13H23N3O3 — CID 40535436

IUPACethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate
SMILESCCCC[C@]1(C(=O)OCC)CCC/C1=N/NC(N)=O
InChIInChI=1S/C13H23N3O3/c1-3-5-8-13(11(17)19-4-2)9-6-7-10(13)15-16-12(14)18/h3-9H2,1-2H3,(H3,14,16,18)/b15-10-/t13-/m0/s1
InChIKeyXYOYQCHTBRLTEF-OJNRTJSBSA-N
MW269.34 g/mol
LogP1.93
Rot. Bonds6

About ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate

ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate (PubChem CID 40535436) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate
PubChem CID40535436
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nameethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate
SMILESCCCC[C@]1(C(=O)OCC)CCC/C1=N/NC(N)=O
InChIInChI=1S/C13H23N3O3/c1-3-5-8-13(11(17)19-4-2)9-6-7-10(13)15-16-12(14)18/h3-9H2,1-2H3,(H3,14,16,18)/b15-10-/t13-/m0/s1
InChIKeyXYOYQCHTBRLTEF-OJNRTJSBSA-N
XLogP1.93
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate
CID 40535466
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 6-oxo-2-undecyloxane-2-carboxylate
CID 11484210
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate
CID 139728726
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 4-(carbamoylhydrazinylidene)piperidine-1-carboxylate
CID 3915088
ethyl (1R,2E)-2-hydroxyimino-1-methylcyclohexane-1-carboxylate
CID 45089497

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate (CID 40535436) is ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate is CCCC[C@]1(C(=O)OCC)CCC/C1=N/NC(N)=O.
What is the InChIKey of ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate?
The InChIKey is XYOYQCHTBRLTEF-OJNRTJSBSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-5-8-13(11(17)19-4-2)9-6-7-10(13)15-16-12(14)18/h3-9H2,1-2H3,(H3,14,16,18)/b15-10-/t13-/m0/s1.
What are the key properties of ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate?
ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate is sourced from PubChem (CID 40535436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).