methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine

C35H84N2O3 — CID 167699881

IUPACmethane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine
SMILESC.C.C.C.C.C.CC1CCC1.C[C@@H]1CCCN1.C[C@@H]1CCCO1.C[C@@H]1CCNC1.C[C@@H]1CCO1.C[C@@H]1CCOC1
InChIInChI=1S/2C5H11N.2C5H10O.C5H10.C4H8O.6CH4/c1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-3-2-4-5;1-4-2-3-5-4;;;;;;/h2*5-6H,2-4H2,1H3;2*5H,2-4H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3;6*1H4/t4*5-;;4-;;;;;;/m1111.1....../s1
InChIKeyYFHRMBROSNJFAD-ZVMINBJPSA-N
MW581.07 g/mol
LogP10.02
Rot. Bonds

About methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine

methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine (PubChem CID 167699881) has the molecular formula C35H84N2O3 and a molecular weight of 581.07 g/mol. Its IUPAC name is methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine.

Molecular Properties

Compound Namemethane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine
PubChem CID167699881
Molecular FormulaC35H84N2O3
Molecular Weight581.07 g/mol
Exact Mass580.65
IUPAC Namemethane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine
SMILESC.C.C.C.C.C.CC1CCC1.C[C@@H]1CCCN1.C[C@@H]1CCCO1.C[C@@H]1CCNC1.C[C@@H]1CCO1.C[C@@H]1CCOC1
InChIInChI=1S/2C5H11N.2C5H10O.C5H10.C4H8O.6CH4/c1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-3-2-4-5;1-4-2-3-5-4;;;;;;/h2*5-6H,2-4H2,1H3;2*5H,2-4H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3;6*1H4/t4*5-;;4-;;;;;;/m1111.1....../s1
InChIKeyYFHRMBROSNJFAD-ZVMINBJPSA-N
XLogP10.02
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine?
The IUPAC name of methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine (CID 167699881) is methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine.
What is the SMILES notation for methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine?
The canonical SMILES for methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine is C.C.C.C.C.C.CC1CCC1.C[C@@H]1CCCN1.C[C@@H]1CCCO1.C[C@@H]1CCNC1.C[C@@H]1CCO1.C[C@@H]1CCOC1.
What is the InChIKey of methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine?
The InChIKey is YFHRMBROSNJFAD-ZVMINBJPSA-N. The full InChI is InChI=1S/2C5H11N.2C5H10O.C5H10.C4H8O.6CH4/c1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-3-2-4-5;1-4-2-3-5-4;;;;;;/h2*5-6H,2-4H2,1H3;2*5H,2-4H2,1H3;5H,2-4H2,1H3;4H,2-3H2,1H3;6*1H4/t4*5-;;4-;;;;;;/m1111.1....../s1.
What are the key properties of methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine?
methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine has a molecular weight of 581.07 g/mol, XLogP of 10.02, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methylcyclobutane;(2R)-2-methyloxetane;(2R)-2-methyloxolane;(3R)-3-methyloxolane;(2R)-2-methylpyrrolidine;(3R)-3-methylpyrrolidine is sourced from PubChem (CID 167699881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).