[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate

C20H17N3O5 — CID 55525564

IUPAC[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate
SMILESCC(OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C20H17N3O5/c1-13(28-19(24)12-14-6-2-3-10-18(14)23(26)27)20(25)22-17-9-4-8-16-15(17)7-5-11-21-16/h2-11,13H,12H2,1H3,(H,22,25)
InChIKeyLPHIKFAGDUNBAI-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.26
Rot. Bonds6

About [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate (PubChem CID 55525564) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate
PubChem CID55525564
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate
SMILESCC(OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C20H17N3O5/c1-13(28-19(24)12-14-6-2-3-10-18(14)23(26)27)20(25)22-17-9-4-8-16-15(17)7-5-11-21-16/h2-11,13H,12H2,1H3,(H,22,25)
InChIKeyLPHIKFAGDUNBAI-UHFFFAOYSA-N
XLogP3.26
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-nitrobenzoate
CID 55524352
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-chlorophenoxy)acetate
CID 55525762
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765758
2-phenoxy-N-quinolin-5-ylpropanamide
CID 18076800
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 55525664
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765865
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
2-bromo-N-quinolin-5-ylpropanamide
CID 107902854
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3,5-dimethoxybenzoate
CID 55525549
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-methylindole-3-carboxylate
CID 34021587
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate (CID 55525564) is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate is CC(OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ncccc12.
What is the InChIKey of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate?
The InChIKey is LPHIKFAGDUNBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-13(28-19(24)12-14-6-2-3-10-18(14)23(26)27)20(25)22-17-9-4-8-16-15(17)7-5-11-21-16/h2-11,13H,12H2,1H3,(H,22,25).
What are the key properties of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate?
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate has a molecular weight of 379.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 55525564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).