1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane

C53H115N7O — CID 158490502

IUPAC1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane
SMILESC.CC.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.2C9H19N.C8H15NO.C8H17N.C7H15N.C2H6.CH4/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7(9)10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8;1-2;/h5-8H2,1-4H3;2*4-8H2,1-3H3;4-6H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;1-2H3;1H4
InChIKeyHIQDTYSSWLVDNW-UHFFFAOYSA-N
MW866.55 g/mol
LogP12.01
Rot. Bonds

About 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane

1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane (PubChem CID 158490502) has the molecular formula C53H115N7O and a molecular weight of 866.55 g/mol. Its IUPAC name is 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane.

Molecular Properties

Compound Name1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane
PubChem CID158490502
Molecular FormulaC53H115N7O
Molecular Weight866.55 g/mol
Exact Mass865.92
IUPAC Name1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane
SMILESC.CC.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.2C9H19N.C8H15NO.C8H17N.C7H15N.C2H6.CH4/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7(9)10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8;1-2;/h5-8H2,1-4H3;2*4-8H2,1-3H3;4-6H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;1-2H3;1H4
InChIKeyHIQDTYSSWLVDNW-UHFFFAOYSA-N
XLogP12.01
TPSA39.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.55
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane?
The IUPAC name of 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane (CID 158490502) is 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane.
What is the SMILES notation for 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane?
The canonical SMILES for 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane is C.CC.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane?
The InChIKey is HIQDTYSSWLVDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.2C9H19N.C8H15NO.C8H17N.C7H15N.C2H6.CH4/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7(9)10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8;1-2;/h5-8H2,1-4H3;2*4-8H2,1-3H3;4-6H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;1-2H3;1H4.
What are the key properties of 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane?
1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane has a molecular weight of 866.55 g/mol, XLogP of 12.01, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane is sourced from PubChem (CID 158490502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).