[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate

C19H25NO5 — CID 7054309

IUPAC[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
SMILESC[C@@H]1CC[C@](C)(C(=O)CCOC(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C19H25NO5/c1-13-9-11-19(4,18(13,2)3)16(21)10-12-25-17(22)14-5-7-15(8-6-14)20(23)24/h5-8,13H,9-12H2,1-4H3/t13-,19-/m1/s1
InChIKeyCWZKOCPDFRUOKH-BFUOFWGJSA-N
MW347.41 g/mol
LogP4.17
Rot. Bonds6

About [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate

[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate (PubChem CID 7054309) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
PubChem CID7054309
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
SMILESC[C@@H]1CC[C@](C)(C(=O)CCOC(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C19H25NO5/c1-13-9-11-19(4,18(13,2)3)16(21)10-12-25-17(22)14-5-7-15(8-6-14)20(23)24/h5-8,13H,9-12H2,1-4H3/t13-,19-/m1/s1
InChIKeyCWZKOCPDFRUOKH-BFUOFWGJSA-N
XLogP4.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.17
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'}

Analyze [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
2-butoxyethyl 4-nitrobenzoate
CID 3018330
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
2-cyanoethyl 4-nitrobenzoate
CID 71397538
2-oxobutyl 4-nitrobenzoate
CID 121296257
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate?
The IUPAC name of [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate (CID 7054309) is [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate.
What is the SMILES notation for [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate?
The canonical SMILES for [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate is C[C@@H]1CC[C@](C)(C(=O)CCOC(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C.
What is the InChIKey of [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate?
The InChIKey is CWZKOCPDFRUOKH-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13-9-11-19(4,18(13,2)3)16(21)10-12-25-17(22)14-5-7-15(8-6-14)20(23)24/h5-8,13H,9-12H2,1-4H3/t13-,19-/m1/s1.
What are the key properties of [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate?
[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate has a molecular weight of 347.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate is sourced from PubChem (CID 7054309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).