bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol

C43H72N4O5 — CID 161347483

IUPACbis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol
SMILESCC(C)O.CC1(C)CC(N)C1.CC1(C)CC(N)C1.CC1(C)CC(NC(=O)OCc2ccccc2)C1.CC1(C)CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/2C14H19NO2.2C6H13N.C3H8O/c2*1-14(2)8-12(9-14)15-13(16)17-10-11-6-4-3-5-7-11;2*1-6(2)3-5(7)4-6;1-3(2)4/h2*3-7,12H,8-10H2,1-2H3,(H,15,16);2*5H,3-4,7H2,1-2H3;3-4H,1-2H3
InChIKeyVNMMSJPDDXFJJZ-UHFFFAOYSA-N
MW725.07 g/mol
LogP8.86
Rot. Bonds6

About bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol

bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol (PubChem CID 161347483) has the molecular formula C43H72N4O5 and a molecular weight of 725.07 g/mol. Its IUPAC name is bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol.

Molecular Properties

Compound Namebis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol
PubChem CID161347483
Molecular FormulaC43H72N4O5
Molecular Weight725.07 g/mol
Exact Mass724.55
IUPAC Namebis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol
SMILESCC(C)O.CC1(C)CC(N)C1.CC1(C)CC(N)C1.CC1(C)CC(NC(=O)OCc2ccccc2)C1.CC1(C)CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/2C14H19NO2.2C6H13N.C3H8O/c2*1-14(2)8-12(9-14)15-13(16)17-10-11-6-4-3-5-7-11;2*1-6(2)3-5(7)4-6;1-3(2)4/h2*3-7,12H,8-10H2,1-2H3,(H,15,16);2*5H,3-4,7H2,1-2H3;3-4H,1-2H3
InChIKeyVNMMSJPDDXFJJZ-UHFFFAOYSA-N
XLogP8.86
TPSA148.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.07
LogP ≤ 58.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 10751243
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benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine
CID 159212303
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
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CID 66730699
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CID 103393109

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol?
The IUPAC name of bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol (CID 161347483) is bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol.
What is the SMILES notation for bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol?
The canonical SMILES for bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol is CC(C)O.CC1(C)CC(N)C1.CC1(C)CC(N)C1.CC1(C)CC(NC(=O)OCc2ccccc2)C1.CC1(C)CC(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol?
The InChIKey is VNMMSJPDDXFJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H19NO2.2C6H13N.C3H8O/c2*1-14(2)8-12(9-14)15-13(16)17-10-11-6-4-3-5-7-11;2*1-6(2)3-5(7)4-6;1-3(2)4/h2*3-7,12H,8-10H2,1-2H3,(H,15,16);2*5H,3-4,7H2,1-2H3;3-4H,1-2H3.
What are the key properties of bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol?
bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol has a molecular weight of 725.07 g/mol, XLogP of 8.86, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl N-(3,3-dimethylcyclobutyl)carbamate);bis(3,3-dimethylcyclobutan-1-amine);propan-2-ol is sourced from PubChem (CID 161347483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).