(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one

C16H25NO2 — CID 70952955

IUPAC(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one
SMILESCC[C@H](C)C[C@]1(C)N[C@@H](C2C=CC=CC2)COC1=O
InChIInChI=1S/C16H25NO2/c1-4-12(2)10-16(3)15(18)19-11-14(17-16)13-8-6-5-7-9-13/h5-8,12-14,17H,4,9-11H2,1-3H3/t12-,13?,14+,16-/m0/s1
InChIKeyAFWMRIQCKMQTBS-RUKJTKARSA-N
MW263.38 g/mol
LogP2.83
Rot. Bonds4

About (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one

(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one (PubChem CID 70952955) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one
PubChem CID70952955
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one
SMILESCC[C@H](C)C[C@]1(C)N[C@@H](C2C=CC=CC2)COC1=O
InChIInChI=1S/C16H25NO2/c1-4-12(2)10-16(3)15(18)19-11-14(17-16)13-8-6-5-7-9-13/h5-8,12-14,17H,4,9-11H2,1-3H3/t12-,13?,14+,16-/m0/s1
InChIKeyAFWMRIQCKMQTBS-RUKJTKARSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one?
The IUPAC name of (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one (CID 70952955) is (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one.
What is the SMILES notation for (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one?
The canonical SMILES for (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one is CC[C@H](C)C[C@]1(C)N[C@@H](C2C=CC=CC2)COC1=O.
What is the InChIKey of (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one?
The InChIKey is AFWMRIQCKMQTBS-RUKJTKARSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-12(2)10-16(3)15(18)19-11-14(17-16)13-8-6-5-7-9-13/h5-8,12-14,17H,4,9-11H2,1-3H3/t12-,13?,14+,16-/m0/s1.
What are the key properties of (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one?
(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one has a molecular weight of 263.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one is sourced from PubChem (CID 70952955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).