tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate

C21H27NO4 — CID 10666041

IUPACtert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate
SMILESCC1=C(CCCCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H27NO4/c1-14-15(19(24)17-12-8-7-11-16(17)18(14)23)10-6-5-9-13-22-20(25)26-21(2,3)4/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,22,25)
InChIKeyPDEMRZMVJFKANU-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate

tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate (PubChem CID 10666041) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate
PubChem CID10666041
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate
SMILESCC1=C(CCCCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H27NO4/c1-14-15(19(24)17-12-8-7-11-16(17)18(14)23)10-6-5-9-13-22-20(25)26-21(2,3)4/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,22,25)
InChIKeyPDEMRZMVJFKANU-UHFFFAOYSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate (CID 10666041) is tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate is CC1=C(CCCCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate?
The InChIKey is PDEMRZMVJFKANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-15(19(24)17-12-8-7-11-16(17)18(14)23)10-6-5-9-13-22-20(25)26-21(2,3)4/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate?
tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-methyl-1,4-dioxonaphthalen-2-yl)pentyl]carbamate is sourced from PubChem (CID 10666041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).