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

C18H25NO4 — CID 73291825

IUPAC(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)CCCCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-13-15(16(20)22-13)19-17(21)23-18(2,3)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,19,21)/t13-,15+/m0/s1
InChIKeyBPLSGVMIHCANPY-DZGCQCFKSA-N
MW319.40 g/mol
LogP3.22
Rot. Bonds7

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

(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 73291825) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID73291825
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)CCCCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-13-15(16(20)22-13)19-17(21)23-18(2,3)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,19,21)/t13-,15+/m0/s1
InChIKeyBPLSGVMIHCANPY-DZGCQCFKSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.22
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 (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 73291825) is (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)CCCCc1ccccc1.
What is the InChIKey of (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is BPLSGVMIHCANPY-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-15(16(20)22-13)19-17(21)23-18(2,3)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,19,21)/t13-,15+/m0/s1.
What are the key properties of (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 319.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 73291825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).