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

C13H24N2O4 — CID 141435169

IUPACmethyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
SMILESCCC(CC)CC([N+](=O)[O-])C1(N)CC(C(=O)OC)C1
InChIInChI=1S/C13H24N2O4/c1-4-9(5-2)6-11(15(17)18)13(14)7-10(8-13)12(16)19-3/h9-11H,4-8,14H2,1-3H3
InChIKeyUTSHHBJKDNJFPP-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.74
Rot. Bonds7

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

methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate (PubChem CID 141435169) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
PubChem CID141435169
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
SMILESCCC(CC)CC([N+](=O)[O-])C1(N)CC(C(=O)OC)C1
InChIInChI=1S/C13H24N2O4/c1-4-9(5-2)6-11(15(17)18)13(14)7-10(8-13)12(16)19-3/h9-11H,4-8,14H2,1-3H3
InChIKeyUTSHHBJKDNJFPP-UHFFFAOYSA-N
XLogP1.74
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.74
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-acetamido-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate
CID 141435198
methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate
CID 141387120
methyl 2-aminospiro[2.3]hexane-5-carboxylate
CID 84716589
methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate
CID 141435143
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
CID 39870404
ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
trimethyl 1,3-diazinane-1,3,5-tricarboxylate
CID 6483784
methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 3367709
methyl 2-oxaspiro[3.3]heptane-6-carboxylate
CID 135392775
methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate
CID 114208559
methyl 2-ethylspiro[2.5]octane-6-carboxylate
CID 141349397
(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate
CID 138741336

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate (CID 141435169) is methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate is CCC(CC)CC([N+](=O)[O-])C1(N)CC(C(=O)OC)C1.
What is the InChIKey of methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate?
The InChIKey is UTSHHBJKDNJFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-9(5-2)6-11(15(17)18)13(14)7-10(8-13)12(16)19-3/h9-11H,4-8,14H2,1-3H3.
What are the key properties of methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate?
methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(3-ethyl-1-nitropentyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 141435169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).