tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate

C18H27NO4 — CID 102479336

IUPACtert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate
SMILESCCC(=O)C[C@@H](C)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-16(20)12-14(2)19(17(21)23-18(3,4)5)22-13-15-10-8-7-9-11-15/h7-11,14H,6,12-13H2,1-5H3/t14-/m1/s1
InChIKeyIXJQXMSEBBSUCP-CQSZACIVSA-N
MW321.42 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate

tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate (PubChem CID 102479336) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate
PubChem CID102479336
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate
SMILESCCC(=O)C[C@@H](C)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-16(20)12-14(2)19(17(21)23-18(3,4)5)22-13-15-10-8-7-9-11-15/h7-11,14H,6,12-13H2,1-5H3/t14-/m1/s1
InChIKeyIXJQXMSEBBSUCP-CQSZACIVSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate (CID 102479336) is tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate is CCC(=O)C[C@@H](C)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate?
The InChIKey is IXJQXMSEBBSUCP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-16(20)12-14(2)19(17(21)23-18(3,4)5)22-13-15-10-8-7-9-11-15/h7-11,14H,6,12-13H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate?
tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate has a molecular weight of 321.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-oxohexan-2-yl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 102479336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).