tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate

C18H27NO4 — CID 165467894

IUPACtert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)CCCOCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-12-11-16(20)10-7-13-22-14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,19,21)
InChIKeyABUSTPBOPOVOHR-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.47
Rot. Bonds9

About tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate

tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate (PubChem CID 165467894) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate
PubChem CID165467894
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)CCCOCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-12-11-16(20)10-7-13-22-14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,19,21)
InChIKeyABUSTPBOPOVOHR-UHFFFAOYSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate?
The IUPAC name of tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate (CID 165467894) is tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate?
The canonical SMILES for tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate is CC(C)(C)OC(=O)NCCC(=O)CCCOCc1ccccc1.
What is the InChIKey of tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate?
The InChIKey is ABUSTPBOPOVOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(2,3)23-17(21)19-12-11-16(20)10-7-13-22-14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate?
tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate has a molecular weight of 321.42 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxo-6-phenylmethoxyhexyl)carbamate is sourced from PubChem (CID 165467894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).