3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine

C52H104N4O4 — CID 159621005

IUPAC3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine
SMILESCC(C)(C)C1CNC1.CC(C)(C)OC(=O)N1CC(C(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(C)(C(C)(C)C)CC1.CC(C)C1(C)CCCC1.CC(C)C1(C)CCNCC1
InChIInChI=1S/C15H29NO2.C12H23NO2.C9H19N.C9H18.C7H15N/c1-13(2,3)15(7)8-10-16(11-9-15)12(17)18-14(4,5)6;1-11(2,3)9-7-13(8-9)10(14)15-12(4,5)6;1-8(2)9(3)4-6-10-7-5-9;1-8(2)9(3)6-4-5-7-9;1-7(2,3)6-4-8-5-6/h8-11H2,1-7H3;9H,7-8H2,1-6H3;8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3;6,8H,4-5H2,1-3H3
InChIKeyMNWRFNCRTPBLBL-UHFFFAOYSA-N
MW849.43 g/mol
LogP13.48
Rot. Bonds2

About 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine

3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine (PubChem CID 159621005) has the molecular formula C52H104N4O4 and a molecular weight of 849.43 g/mol. Its IUPAC name is 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine
PubChem CID159621005
Molecular FormulaC52H104N4O4
Molecular Weight849.43 g/mol
Exact Mass848.81
IUPAC Name3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine
SMILESCC(C)(C)C1CNC1.CC(C)(C)OC(=O)N1CC(C(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(C)(C(C)(C)C)CC1.CC(C)C1(C)CCCC1.CC(C)C1(C)CCNCC1
InChIInChI=1S/C15H29NO2.C12H23NO2.C9H19N.C9H18.C7H15N/c1-13(2,3)15(7)8-10-16(11-9-15)12(17)18-14(4,5)6;1-11(2,3)9-7-13(8-9)10(14)15-12(4,5)6;1-8(2)9(3)4-6-10-7-5-9;1-8(2)9(3)6-4-5-7-9;1-7(2,3)6-4-8-5-6/h8-11H2,1-7H3;9H,7-8H2,1-6H3;8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3;6,8H,4-5H2,1-3H3
InChIKeyMNWRFNCRTPBLBL-UHFFFAOYSA-N
XLogP13.48
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.43
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine?
The IUPAC name of 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine (CID 159621005) is 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine.
What is the SMILES notation for 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine?
The canonical SMILES for 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine is CC(C)(C)C1CNC1.CC(C)(C)OC(=O)N1CC(C(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(C)(C(C)(C)C)CC1.CC(C)C1(C)CCCC1.CC(C)C1(C)CCNCC1.
What is the InChIKey of 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine?
The InChIKey is MNWRFNCRTPBLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2.C12H23NO2.C9H19N.C9H18.C7H15N/c1-13(2,3)15(7)8-10-16(11-9-15)12(17)18-14(4,5)6;1-11(2,3)9-7-13(8-9)10(14)15-12(4,5)6;1-8(2)9(3)4-6-10-7-5-9;1-8(2)9(3)6-4-5-7-9;1-7(2,3)6-4-8-5-6/h8-11H2,1-7H3;9H,7-8H2,1-6H3;8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3;6,8H,4-5H2,1-3H3.
What are the key properties of 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine?
3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine has a molecular weight of 849.43 g/mol, XLogP of 13.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 159621005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).