tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate

C18H27NO3 — CID 165353198

IUPACtert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate
SMILESCCCCC(=O)Cc1ccccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-5-6-11-16(20)12-14-9-7-8-10-15(14)13-19-17(21)22-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3,(H,19,21)
InChIKeyIMBQIKAKSXVBLB-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate

tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate (PubChem CID 165353198) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate
PubChem CID165353198
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate
SMILESCCCCC(=O)Cc1ccccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-5-6-11-16(20)12-14-9-7-8-10-15(14)13-19-17(21)22-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3,(H,19,21)
InChIKeyIMBQIKAKSXVBLB-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate (CID 165353198) is tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate is CCCCC(=O)Cc1ccccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate?
The InChIKey is IMBQIKAKSXVBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-6-11-16(20)12-14-9-7-8-10-15(14)13-19-17(21)22-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate is sourced from PubChem (CID 165353198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).