[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate

C16H17NO5 — CID 102522770

IUPAC[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate
SMILESCC(=O)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C16H17NO5/c1-10-3-8-14(15(19)9-10)16(22-11(2)18)12-4-6-13(7-5-12)17(20)21/h4-7,9,14,16H,3,8H2,1-2H3/t14-,16+/m1/s1
InChIKeyGIIHSDDPOXALPQ-ZBFHGGJFSA-N
MW303.31 g/mol
LogP3.12
Rot. Bonds4

About [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate

[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate (PubChem CID 102522770) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate.

Molecular Properties

Compound Name[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate
PubChem CID102522770
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate
SMILESCC(=O)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C16H17NO5/c1-10-3-8-14(15(19)9-10)16(22-11(2)18)12-4-6-13(7-5-12)17(20)21/h4-7,9,14,16H,3,8H2,1-2H3/t14-,16+/m1/s1
InChIKeyGIIHSDDPOXALPQ-ZBFHGGJFSA-N
XLogP3.12
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 10956386
diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate
CID 102160946
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
CID 132545037
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
2-cyclopentyl-2-(4-nitrophenyl)acetic acid
CID 67078544
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
CID 71524516

Frequently Asked Questions

What is the IUPAC name of [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate?
The IUPAC name of [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate (CID 102522770) is [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate.
What is the SMILES notation for [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate?
The canonical SMILES for [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate is CC(=O)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCC(C)=CC1=O.
What is the InChIKey of [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate?
The InChIKey is GIIHSDDPOXALPQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H17NO5/c1-10-3-8-14(15(19)9-10)16(22-11(2)18)12-4-6-13(7-5-12)17(20)21/h4-7,9,14,16H,3,8H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate?
[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate has a molecular weight of 303.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate is sourced from PubChem (CID 102522770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).