[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate

C20H21NO5 — CID 68798263

IUPAC[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
SMILESC[C@H](OCc1ccccc1)C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H21NO5/c1-14(25-13-15-5-3-2-4-6-15)17-11-19(12-17)26-20(22)16-7-9-18(10-8-16)21(23)24/h2-10,14,17,19H,11-13H2,1H3/t14-,17?,19?/m0/s1
InChIKeyXCPFHUVXYKLGHK-STJZUHDESA-N
MW355.39 g/mol
LogP4.14
Rot. Bonds7

About [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate

[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate (PubChem CID 68798263) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
PubChem CID68798263
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
SMILESC[C@H](OCc1ccccc1)C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H21NO5/c1-14(25-13-15-5-3-2-4-6-15)17-11-19(12-17)26-20(22)16-7-9-18(10-8-16)21(23)24/h2-10,14,17,19H,11-13H2,1H3/t14-,17?,19?/m0/s1
InChIKeyXCPFHUVXYKLGHK-STJZUHDESA-N
XLogP4.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.14
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

[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636368
[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
CID 143964092
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate?
The IUPAC name of [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate (CID 68798263) is [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate.
What is the SMILES notation for [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate?
The canonical SMILES for [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate is C[C@H](OCc1ccccc1)C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate?
The InChIKey is XCPFHUVXYKLGHK-STJZUHDESA-N. The full InChI is InChI=1S/C20H21NO5/c1-14(25-13-15-5-3-2-4-6-15)17-11-19(12-17)26-20(22)16-7-9-18(10-8-16)21(23)24/h2-10,14,17,19H,11-13H2,1H3/t14-,17?,19?/m0/s1.
What are the key properties of [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate?
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate has a molecular weight of 355.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate is sourced from PubChem (CID 68798263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).