hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

C11H19NO4 — CID 73294500

IUPAChexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESCCCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIInChI=1S/C11H19NO4/c1-3-4-5-6-7-15-11(14)12-9-8(2)16-10(9)13/h8-9H,3-7H2,1-2H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyUBZUJYKNRWSTBF-DTWKUNHWSA-N
MW229.28 g/mol
LogP1.61
Rot. Bonds6

About hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 73294500) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Namehexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID73294500
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namehexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESCCCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIInChI=1S/C11H19NO4/c1-3-4-5-6-7-15-11(14)12-9-8(2)16-10(9)13/h8-9H,3-7H2,1-2H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyUBZUJYKNRWSTBF-DTWKUNHWSA-N
XLogP1.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 73294500) is hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is CCCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C.
What is the InChIKey of hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is UBZUJYKNRWSTBF-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-4-5-6-7-15-11(14)12-9-8(2)16-10(9)13/h8-9H,3-7H2,1-2H3,(H,12,14)/t8-,9+/m0/s1.
What are the key properties of hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 229.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 73294500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).