[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate

C19H24N2O7 — CID 102268769

IUPAC[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC1CCCCO1
InChIInChI=1S/C19H24N2O7/c1-11(27-15-5-3-4-10-26-15)16-17(20-18(16)22)12(2)28-19(23)13-6-8-14(9-7-13)21(24)25/h6-9,11-12,15-17H,3-5,10H2,1-2H3,(H,20,22)/t11-,12+,15?,16-,17-/m1/s1
InChIKeyVNFLRZSKJJDQND-CGVLNTEHSA-N
MW392.41 g/mol
LogP2.19
Rot. Bonds7

About [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate

[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate (PubChem CID 102268769) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
PubChem CID102268769
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC1CCCCO1
InChIInChI=1S/C19H24N2O7/c1-11(27-15-5-3-4-10-26-15)16-17(20-18(16)22)12(2)28-19(23)13-6-8-14(9-7-13)21(24)25/h6-9,11-12,15-17H,3-5,10H2,1-2H3,(H,20,22)/t11-,12+,15?,16-,17-/m1/s1
InChIKeyVNFLRZSKJJDQND-CGVLNTEHSA-N
XLogP2.19
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] N,N-dimethylcarbamate
CID 23259033
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
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(2R)-2-(4-nitrophenoxy)oxane
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2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
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[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
butan-2-yl 4-nitrobenzoate
CID 591695
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
[(1S)-1-[(3R,5R)-5-(4-chlorophenyl)morpholin-3-yl]ethyl] 4-nitrobenzoate
CID 67371753

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate?
The IUPAC name of [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate (CID 102268769) is [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate?
The canonical SMILES for [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC1CCCCO1.
What is the InChIKey of [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate?
The InChIKey is VNFLRZSKJJDQND-CGVLNTEHSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-11(27-15-5-3-4-10-26-15)16-17(20-18(16)22)12(2)28-19(23)13-6-8-14(9-7-13)21(24)25/h6-9,11-12,15-17H,3-5,10H2,1-2H3,(H,20,22)/t11-,12+,15?,16-,17-/m1/s1.
What are the key properties of [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate?
[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate has a molecular weight of 392.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate is sourced from PubChem (CID 102268769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).