[(1S)-1-cyclopentylethyl] 4-nitrobenzoate

C14H17NO4 — CID 163238968

IUPAC[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C14H17NO4/c1-10(11-4-2-3-5-11)19-14(16)12-6-8-13(9-7-12)15(17)18/h6-11H,2-5H2,1H3/t10-/m0/s1
InChIKeyQREYQKDJPGPSTM-JTQLQIEISA-N
MW263.29 g/mol
LogP3.33
Rot. Bonds4

About [(1S)-1-cyclopentylethyl] 4-nitrobenzoate

[(1S)-1-cyclopentylethyl] 4-nitrobenzoate (PubChem CID 163238968) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is [(1S)-1-cyclopentylethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
PubChem CID163238968
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C14H17NO4/c1-10(11-4-2-3-5-11)19-14(16)12-6-8-13(9-7-12)15(17)18/h6-11H,2-5H2,1H3/t10-/m0/s1
InChIKeyQREYQKDJPGPSTM-JTQLQIEISA-N
XLogP3.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.33
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'}

Analyze [(1S)-1-cyclopentylethyl] 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

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
butan-2-yl 4-nitrobenzoate
CID 591695
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504419
[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
CID 102268769
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
pentan-3-yl 4-nitrobenzoate
CID 91720901
2-cyclopentyl-2-(4-nitrophenyl)acetic acid
CID 67078544
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 12074090
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopentylethyl] 4-nitrobenzoate?
The IUPAC name of [(1S)-1-cyclopentylethyl] 4-nitrobenzoate (CID 163238968) is [(1S)-1-cyclopentylethyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S)-1-cyclopentylethyl] 4-nitrobenzoate?
The canonical SMILES for [(1S)-1-cyclopentylethyl] 4-nitrobenzoate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1.
What is the InChIKey of [(1S)-1-cyclopentylethyl] 4-nitrobenzoate?
The InChIKey is QREYQKDJPGPSTM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(11-4-2-3-5-11)19-14(16)12-6-8-13(9-7-12)15(17)18/h6-11H,2-5H2,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-cyclopentylethyl] 4-nitrobenzoate?
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate has a molecular weight of 263.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopentylethyl] 4-nitrobenzoate is sourced from PubChem (CID 163238968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).