[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate

C17H23NO4 — CID 7054211

IUPAC[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
SMILESC[C@@H]1CC[C@@](C)(COC(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C17H23NO4/c1-12-9-10-17(4,16(12,2)3)11-22-15(19)13-5-7-14(8-6-13)18(20)21/h5-8,12H,9-11H2,1-4H3/t12-,17+/m1/s1
InChIKeyOQNJODQUHPPDSK-PXAZEXFGSA-N
MW305.37 g/mol
LogP4.21
Rot. Bonds4

About [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate

[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate (PubChem CID 7054211) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
PubChem CID7054211
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
SMILESC[C@@H]1CC[C@@](C)(COC(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C17H23NO4/c1-12-9-10-17(4,16(12,2)3)11-22-15(19)13-5-7-14(8-6-13)18(20)21/h5-8,12H,9-11H2,1-4H3/t12-,17+/m1/s1
InChIKeyOQNJODQUHPPDSK-PXAZEXFGSA-N
XLogP4.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
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

[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
CID 7054309
1-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
CID 162882025
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
acetyloxymethyl 4-nitrobenzoate
CID 141015778
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate
CID 98633911
2-oxobutyl 4-nitrobenzoate
CID 121296257
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
CID 44514622
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate?
The IUPAC name of [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate (CID 7054211) is [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate?
The canonical SMILES for [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate is C[C@@H]1CC[C@@](C)(COC(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C.
What is the InChIKey of [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate?
The InChIKey is OQNJODQUHPPDSK-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-9-10-17(4,16(12,2)3)11-22-15(19)13-5-7-14(8-6-13)18(20)21/h5-8,12H,9-11H2,1-4H3/t12-,17+/m1/s1.
What are the key properties of [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate?
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate has a molecular weight of 305.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate is sourced from PubChem (CID 7054211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).