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

C17H23NO4 — CID 73291826

IUPAC6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESCC(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIInChI=1S/C17H23NO4/c1-12(8-6-7-11-14-9-4-3-5-10-14)21-17(20)18-15-13(2)22-16(15)19/h3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,18,20)/t12?,13-,15+/m0/s1
InChIKeyKGYJJKDSVCTGHM-RGPPAHDHSA-N
MW305.37 g/mol
LogP2.83
Rot. Bonds7

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

6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 73291826) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID73291826
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESCC(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIInChI=1S/C17H23NO4/c1-12(8-6-7-11-14-9-4-3-5-10-14)21-17(20)18-15-13(2)22-16(15)19/h3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,18,20)/t12?,13-,15+/m0/s1
InChIKeyKGYJJKDSVCTGHM-RGPPAHDHSA-N
XLogP2.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of 6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 73291826) is 6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for 6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for 6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is CC(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C.
What is the InChIKey of 6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is KGYJJKDSVCTGHM-RGPPAHDHSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(8-6-7-11-14-9-4-3-5-10-14)21-17(20)18-15-13(2)22-16(15)19/h3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,18,20)/t12?,13-,15+/m0/s1.
What are the key properties of 6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 305.37 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 73291826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).