methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate

C15H26N2O5 — CID 141435198

IUPACmethyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
SMILESCCC(CC)CC([N+](=O)[O-])C1(NC(C)=O)CC(C(=O)OC)C1
InChIInChI=1S/C15H26N2O5/c1-5-11(6-2)7-13(17(20)21)15(16-10(3)18)8-12(9-15)14(19)22-4/h11-13H,5-9H2,1-4H3,(H,16,18)
InChIKeyZPXOWQMSOGNZGH-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.92
Rot. Bonds8

About methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate

methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate (PubChem CID 141435198) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
PubChem CID141435198
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namemethyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
SMILESCCC(CC)CC([N+](=O)[O-])C1(NC(C)=O)CC(C(=O)OC)C1
InChIInChI=1S/C15H26N2O5/c1-5-11(6-2)7-13(17(20)21)15(16-10(3)18)8-12(9-15)14(19)22-4/h11-13H,5-9H2,1-4H3,(H,16,18)
InChIKeyZPXOWQMSOGNZGH-UHFFFAOYSA-N
XLogP1.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
CID 141435169
methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate
CID 141435143
methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate
CID 141387120
methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 141435124
methyl 2-aminospiro[2.3]hexane-5-carboxylate
CID 84716589
methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 3367709
methyl 2-oxaspiro[3.3]heptane-6-carboxylate
CID 135392775
methyl 2-ethylspiro[2.5]octane-6-carboxylate
CID 141349397
ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
CID 39870404
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate (CID 141435198) is methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate is CCC(CC)CC([N+](=O)[O-])C1(NC(C)=O)CC(C(=O)OC)C1.
What is the InChIKey of methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate?
The InChIKey is ZPXOWQMSOGNZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-5-11(6-2)7-13(17(20)21)15(16-10(3)18)8-12(9-15)14(19)22-4/h11-13H,5-9H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate?
methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 141435198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).