1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine

C84H177N9 — CID 160791069

IUPAC1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.CC(C)(C)C1CN1C(C)(C)C.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H28N2.2C13H27N.C12H26N2.C12H25N.C11H23N.C10H21N/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-9(2,3)8-7-11(8)10(4,5)6/h7-11H2,1-6H3;2*11H,7-10H2,1-6H3;7-10H2,1-6H3;10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;8H,7H2,1-6H3
InChIKeySBVGDUOCJXZVAN-UHFFFAOYSA-N
MW1313.40 g/mol
LogP20.31
Rot. Bonds

About 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine

1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine (PubChem CID 160791069) has the molecular formula C84H177N9 and a molecular weight of 1313.40 g/mol. Its IUPAC name is 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine.

Molecular Properties

Compound Name1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
PubChem CID160791069
Molecular FormulaC84H177N9
Molecular Weight1313.40 g/mol
Exact Mass1312.41
IUPAC Name1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.CC(C)(C)C1CN1C(C)(C)C.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H28N2.2C13H27N.C12H26N2.C12H25N.C11H23N.C10H21N/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-9(2,3)8-7-11(8)10(4,5)6/h7-11H2,1-6H3;2*11H,7-10H2,1-6H3;7-10H2,1-6H3;10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;8H,7H2,1-6H3
InChIKeySBVGDUOCJXZVAN-UHFFFAOYSA-N
XLogP20.31
TPSA28.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.40
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine with MolForge

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Launch Full Analysis

Related Compounds

1-Tert-butyl-2,6-dimethyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperazine;1,4,4-tri(propan-2-yl)azepane;1,4,4-tri(propan-2-yl)piperidine;1,3,3-tri(propan-2-yl)pyrrolidine
CID 158109596
1,4-Di(propan-2-yl)azepane;1,3-di(propan-2-yl)azetidine;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-methyl-1,4-di(propan-2-yl)piperidine
CID 159773613
1-Tert-butyl-4-propan-2-yl-1,4-diazepane;1,3-ditert-butylpyrrolidine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)
CID 162056099
1,3-Ditert-butylazetidine;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
CID 163750477
2,2-dimethyl-1,4-di(propan-2-yl)piperazine;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;2,7-di(propan-2-yl)-2,7-diazaspiro[3.4]octane;(2S)-2-methyl-1,4-di(propan-2-yl)piperazine
CID 167595611

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The IUPAC name of 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine (CID 160791069) is 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine.
What is the SMILES notation for 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The canonical SMILES for 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine is CC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.CC(C)(C)C1CN1C(C)(C)C.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The InChIKey is SBVGDUOCJXZVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2.2C13H27N.C12H26N2.C12H25N.C11H23N.C10H21N/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-9(2,3)8-7-11(8)10(4,5)6/h7-11H2,1-6H3;2*11H,7-10H2,1-6H3;7-10H2,1-6H3;10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;8H,7H2,1-6H3.
What are the key properties of 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine has a molecular weight of 1313.40 g/mol, XLogP of 20.31, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylazetidine;1,2-ditert-butylaziridine;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine is sourced from PubChem (CID 160791069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).