4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one

C17H23NO4 — CID 11493232

IUPAC4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C([C@H](O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H23NO4/c1-17(2,3)12-6-9-15(19)14(10-12)16(20)11-4-7-13(8-5-11)18(21)22/h4-5,7-8,12,14,16,20H,6,9-10H2,1-3H3/t12?,14?,16-/m1/s1
InChIKeyMJKIGGVYMRBFNA-LDZOIKDWSA-N
MW305.37 g/mol
LogP3.66
Rot. Bonds3

About 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one (PubChem CID 11493232) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
PubChem CID11493232
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C([C@H](O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H23NO4/c1-17(2,3)12-6-9-15(19)14(10-12)16(20)11-4-7-13(8-5-11)18(21)22/h4-5,7-8,12,14,16,20H,6,9-10H2,1-3H3/t12?,14?,16-/m1/s1
InChIKeyMJKIGGVYMRBFNA-LDZOIKDWSA-N
XLogP3.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
CID 132545037
(3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 101194916
(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one
CID 101268007
cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
CID 132558132
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 102295657
(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one
CID 101338374
cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
CID 46243714
4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid
CID 71403785
2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 10956386

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one (CID 11493232) is 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one is CC(C)(C)C1CCC(=O)C([C@H](O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The InChIKey is MJKIGGVYMRBFNA-LDZOIKDWSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)12-6-9-15(19)14(10-12)16(20)11-4-7-13(8-5-11)18(21)22/h4-5,7-8,12,14,16,20H,6,9-10H2,1-3H3/t12?,14?,16-/m1/s1.
What are the key properties of 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one has a molecular weight of 305.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 11493232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).