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

C51H102N4O4 — CID 158151212

IUPAC3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-methyl-4-propan-2-ylpiperidine-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)C1(C)CCCC1.CC(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1(C)CCNCC1
InChIInChI=1S/C14H27NO2.C12H23NO2.C9H19N.C9H18.C7H15N/c1-11(2)14(6)7-9-15(10-8-14)12(16)17-13(3,4)5;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/h11H,7-10H2,1-6H3;9H,7-8H2,1-6H3;8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3;6,8H,4-5H2,1-3H3
InChIKeyFVDCKHPLYXPFGS-UHFFFAOYSA-N
MW835.40 g/mol
LogP13.09
Rot. Bonds3

About 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-methyl-4-propan-2-ylpiperidine-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-methyl-4-propan-2-ylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine (PubChem CID 158151212) has the molecular formula C51H102N4O4 and a molecular weight of 835.40 g/mol. Its IUPAC name is 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-methyl-4-propan-2-ylpiperidine-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-methyl-4-propan-2-ylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine
PubChem CID158151212
Molecular FormulaC51H102N4O4
Molecular Weight835.40 g/mol
Exact Mass834.79
IUPAC Name3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-methyl-4-propan-2-ylpiperidine-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)C1(C)CCCC1.CC(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1(C)CCNCC1
InChIInChI=1S/C14H27NO2.C12H23NO2.C9H19N.C9H18.C7H15N/c1-11(2)14(6)7-9-15(10-8-14)12(16)17-13(3,4)5;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/h11H,7-10H2,1-6H3;9H,7-8H2,1-6H3;8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3;6,8H,4-5H2,1-3H3
InChIKeyFVDCKHPLYXPFGS-UHFFFAOYSA-N
XLogP13.09
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.40
LogP ≤ 513.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-methyl-4-propan-2-ylpiperidine-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-methyl-4-propan-2-ylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine (CID 158151212) is 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-methyl-4-propan-2-ylpiperidine-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-methyl-4-propan-2-ylpiperidine-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-methyl-4-propan-2-ylpiperidine-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)C1(C)CCCC1.CC(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1(C)CCNCC1.
What is the InChIKey of 3-tert-butylazetidine;tert-butyl 3-tert-butylazetidine-1-carboxylate;tert-butyl 4-methyl-4-propan-2-ylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine?
The InChIKey is FVDCKHPLYXPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2.C12H23NO2.C9H19N.C9H18.C7H15N/c1-11(2)14(6)7-9-15(10-8-14)12(16)17-13(3,4)5;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/h11H,7-10H2,1-6H3;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-methyl-4-propan-2-ylpiperidine-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-methyl-4-propan-2-ylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine has a molecular weight of 835.40 g/mol, XLogP of 13.09, 3 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-methyl-4-propan-2-ylpiperidine-1-carboxylate;1-methyl-1-propan-2-ylcyclopentane;4-methyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 158151212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).