(4-nitrophenyl)methyl 2-amino-4-methylpentanoate

C13H18N2O4 — CID 3579315

IUPAC(4-nitrophenyl)methyl 2-amino-4-methylpentanoate
SMILESCC(C)CC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(2)7-12(14)13(16)19-8-10-3-5-11(6-4-10)15(17)18/h3-6,9,12H,7-8,14H2,1-2H3
InChIKeyVYXPTHIDLHOPAH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.01
Rot. Bonds6

About (4-nitrophenyl)methyl 2-amino-4-methylpentanoate

(4-nitrophenyl)methyl 2-amino-4-methylpentanoate (PubChem CID 3579315) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-amino-4-methylpentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-amino-4-methylpentanoate
PubChem CID3579315
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(4-nitrophenyl)methyl 2-amino-4-methylpentanoate
SMILESCC(C)CC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(2)7-12(14)13(16)19-8-10-3-5-11(6-4-10)15(17)18/h3-6,9,12H,7-8,14H2,1-2H3
InChIKeyVYXPTHIDLHOPAH-UHFFFAOYSA-N
XLogP2.01
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.01
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

Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
p-Nitrobenzyl butyrate
CID 147605
4-Nitrobenzyl 2-amino-4-methylpentanoate hydrobromide
CID 16682569
(4-Nitrophenyl)methyl 2-(4-nitrophenyl)acetate
CID 2365638
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one
CID 122662637
(4-Nitrophenyl)methyl cyclobutanecarboxylate
CID 141147660
Ethyl 4-nitro-3-phenyl-L-alaninate monohydrochloride
CID 6453710
H-Lys(4-nitro-Z)-OH
CID 11244255
2-(Pentan-3-ylamino)ethyl 4-nitrobenzoate
CID 274749
4-(4-Nitro-benzyloxycarbonylamino)-butyric acid methyl ester
CID 3102542
(4-Nitrophenyl)methyl cyclohexanecarboxylate
CID 24098829
2-(4-Nitrophenyl)-1,3-dioxan-5-amine
CID 44438002

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-amino-4-methylpentanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-amino-4-methylpentanoate (CID 3579315) is (4-nitrophenyl)methyl 2-amino-4-methylpentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-amino-4-methylpentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-amino-4-methylpentanoate is CC(C)CC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-amino-4-methylpentanoate?
The InChIKey is VYXPTHIDLHOPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)7-12(14)13(16)19-8-10-3-5-11(6-4-10)15(17)18/h3-6,9,12H,7-8,14H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2-amino-4-methylpentanoate?
(4-nitrophenyl)methyl 2-amino-4-methylpentanoate has a molecular weight of 266.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 3579315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).