[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate

C17H16BrNO5 — CID 8942354

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
SMILESC[C@H](OC(=O)[C@@H](C)Oc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16BrNO5/c1-11(13-4-3-5-15(10-13)19(21)22)24-17(20)12(2)23-16-8-6-14(18)7-9-16/h3-12H,1-2H3/t11-,12+/m0/s1
InChIKeyVDFSMGRWDHFBDV-NWDGAFQWSA-N
MW394.22 g/mol
LogP4.43
Rot. Bonds6

About [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate

[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate (PubChem CID 8942354) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
PubChem CID8942354
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
SMILESC[C@H](OC(=O)[C@@H](C)Oc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16BrNO5/c1-11(13-4-3-5-15(10-13)19(21)22)24-17(20)12(2)23-16-8-6-14(18)7-9-16/h3-12H,1-2H3/t11-,12+/m0/s1
InChIKeyVDFSMGRWDHFBDV-NWDGAFQWSA-N
XLogP4.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 54.43
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

[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8854837
[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate
CID 9388117
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
CID 55309435
[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
N-[1-(3-nitrophenyl)ethyl]-2-(4-phenylphenoxy)propanamide
CID 55876472
5-[(1S)-1-(3-nitrophenyl)ethoxy]-2,3-dihydro-1H-indene
CID 9354137
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3-nitrophenoxy)propanamide
CID 8956661

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate (CID 8942354) is [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate is C[C@H](OC(=O)[C@@H](C)Oc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate?
The InChIKey is VDFSMGRWDHFBDV-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-11(13-4-3-5-15(10-13)19(21)22)24-17(20)12(2)23-16-8-6-14(18)7-9-16/h3-12H,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate?
[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate has a molecular weight of 394.22 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 8942354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).