tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate

C15H20ClN3O5 — CID 170158214

IUPACtert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H20ClN3O5/c1-15(2,3)24-13(20)7-5-11(17)14(21)18-12-6-4-9(19(22)23)8-10(12)16/h4,6,8,11H,5,7,17H2,1-3H3,(H,18,21)
InChIKeyHSAZJAVKELUYGU-UHFFFAOYSA-N
MW357.79 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate

tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate (PubChem CID 170158214) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate
PubChem CID170158214
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Nametert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H20ClN3O5/c1-15(2,3)24-13(20)7-5-11(17)14(21)18-12-6-4-9(19(22)23)8-10(12)16/h4,6,8,11H,5,7,17H2,1-3H3,(H,18,21)
InChIKeyHSAZJAVKELUYGU-UHFFFAOYSA-N
XLogP2.64
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

2-amino-N-(2-chloro-4-nitrophenyl)-5-methoxypentanamide
CID 81083150
(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907199
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111119270
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
4-amino-5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid
CID 64896003
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate?
The IUPAC name of tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate (CID 170158214) is tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate.
What is the SMILES notation for tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate?
The canonical SMILES for tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate is CC(C)(C)OC(=O)CCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate?
The InChIKey is HSAZJAVKELUYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5/c1-15(2,3)24-13(20)7-5-11(17)14(21)18-12-6-4-9(19(22)23)8-10(12)16/h4,6,8,11H,5,7,17H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate?
tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate has a molecular weight of 357.79 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate is sourced from PubChem (CID 170158214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).