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

C17H23NO4 — CID 73294498

IUPAC6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-15(16(19)22-13)18-17(20)21-12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,15H,2-3,5,8-9,12H2,1H3,(H,18,20)/t13-,15+/m0/s1
InChIKeyGRJGMYNWEQCQQX-DZGCQCFKSA-N
MW305.37 g/mol
LogP2.83
Rot. Bonds8

About 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 73294498) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID73294498
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-15(16(19)22-13)18-17(20)21-12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,15H,2-3,5,8-9,12H2,1H3,(H,18,20)/t13-,15+/m0/s1
InChIKeyGRJGMYNWEQCQQX-DZGCQCFKSA-N
XLogP2.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.83
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 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 73294498) is 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCc1ccccc1.
What is the InChIKey of 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is GRJGMYNWEQCQQX-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13-15(16(19)22-13)18-17(20)21-12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,15H,2-3,5,8-9,12H2,1H3,(H,18,20)/t13-,15+/m0/s1.
What are the key properties of 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 305.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylhexyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 73294498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).