(1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate

C13H24N2O2 — CID 163897971

IUPAC(1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate
SMILESCCC(C)(C(=O)OC1(C)CCCC1)C1(N)CN1
InChIInChI=1S/C13H24N2O2/c1-4-12(3,13(14)9-15-13)10(16)17-11(2)7-5-6-8-11/h15H,4-9,14H2,1-3H3
InChIKeyQHIIHFZTPHVORL-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.54
Rot. Bonds4

About (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate

(1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate (PubChem CID 163897971) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate
PubChem CID163897971
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate
SMILESCCC(C)(C(=O)OC1(C)CCCC1)C1(N)CN1
InChIInChI=1S/C13H24N2O2/c1-4-12(3,13(14)9-15-13)10(16)17-11(2)7-5-6-8-11/h15H,4-9,14H2,1-3H3
InChIKeyQHIIHFZTPHVORL-UHFFFAOYSA-N
XLogP1.54
TPSA74.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1-methylcyclopentyl) 2-ethyl-2,4,4-trimethylpentanoate
CID 144560389
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
CID 174355146
(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
CID 123317170
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
CID 144560123
(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
CID 154539206
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 3-ethyl-2,2,3-trimethylpentanoate
CID 123644548
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate?
The IUPAC name of (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate (CID 163897971) is (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate.
What is the SMILES notation for (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate?
The canonical SMILES for (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate is CCC(C)(C(=O)OC1(C)CCCC1)C1(N)CN1.
What is the InChIKey of (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate?
The InChIKey is QHIIHFZTPHVORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-12(3,13(14)9-15-13)10(16)17-11(2)7-5-6-8-11/h15H,4-9,14H2,1-3H3.
What are the key properties of (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate?
(1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate has a molecular weight of 240.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate is sourced from PubChem (CID 163897971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).