[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate

C14H17ClN2O5 — CID 2616496

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O5/c1-3-9(4-2)16-13(18)8-22-14(19)11-6-5-10(17(20)21)7-12(11)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyLXJGHMHIJNCUMM-UHFFFAOYSA-N
MW328.75 g/mol
LogP2.71
Rot. Bonds7

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2616496) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
PubChem CID2616496
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O5/c1-3-9(4-2)16-13(18)8-22-14(19)11-6-5-10(17(20)21)7-12(11)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyLXJGHMHIJNCUMM-UHFFFAOYSA-N
XLogP2.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616422
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2684946
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate (CID 2616496) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate is CCC(CC)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is LXJGHMHIJNCUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c1-3-9(4-2)16-13(18)8-22-14(19)11-6-5-10(17(20)21)7-12(11)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 328.75 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2616496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).