ethyl 5-amino-5-(3-nitrophenyl)pentanoate

C13H18N2O4 — CID 82367096

IUPACethyl 5-amino-5-(3-nitrophenyl)pentanoate
SMILESCCOC(=O)CCCC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-2-19-13(16)8-4-7-12(14)10-5-3-6-11(9-10)15(17)18/h3,5-6,9,12H,2,4,7-8,14H2,1H3
InChIKeyYYUKLWKKYWQFJQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.33
Rot. Bonds7

About ethyl 5-amino-5-(3-nitrophenyl)pentanoate

ethyl 5-amino-5-(3-nitrophenyl)pentanoate (PubChem CID 82367096) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 5-amino-5-(3-nitrophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(3-nitrophenyl)pentanoate
PubChem CID82367096
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 5-amino-5-(3-nitrophenyl)pentanoate
SMILESCCOC(=O)CCCC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-2-19-13(16)8-4-7-12(14)10-5-3-6-11(9-10)15(17)18/h3,5-6,9,12H,2,4,7-8,14H2,1H3
InChIKeyYYUKLWKKYWQFJQ-UHFFFAOYSA-N
XLogP2.33
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.33
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

1-(3-nitrophenyl)butan-1-amine
CID 43200371
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
2-(3-nitrophenyl)pentanamide
CID 142403572
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 5-(4-acetamidophenyl)-5-aminopentanoate
CID 82367101
ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(3-nitrophenyl)pentanoate?
The IUPAC name of ethyl 5-amino-5-(3-nitrophenyl)pentanoate (CID 82367096) is ethyl 5-amino-5-(3-nitrophenyl)pentanoate.
What is the SMILES notation for ethyl 5-amino-5-(3-nitrophenyl)pentanoate?
The canonical SMILES for ethyl 5-amino-5-(3-nitrophenyl)pentanoate is CCOC(=O)CCCC(N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-amino-5-(3-nitrophenyl)pentanoate?
The InChIKey is YYUKLWKKYWQFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-19-13(16)8-4-7-12(14)10-5-3-6-11(9-10)15(17)18/h3,5-6,9,12H,2,4,7-8,14H2,1H3.
What are the key properties of ethyl 5-amino-5-(3-nitrophenyl)pentanoate?
ethyl 5-amino-5-(3-nitrophenyl)pentanoate has a molecular weight of 266.30 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(3-nitrophenyl)pentanoate is sourced from PubChem (CID 82367096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).