tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate

C14H20N2O4 — CID 103700022

IUPACtert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(17)7-8-15-10-11-5-4-6-12(9-11)16(18)19/h4-6,9,15H,7-8,10H2,1-3H3
InChIKeyVPJYTEHXDXKKNZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate

tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate (PubChem CID 103700022) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
PubChem CID103700022
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nametert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(17)7-8-15-10-11-5-4-6-12(9-11)16(18)19/h4-6,9,15H,7-8,10H2,1-3H3
InChIKeyVPJYTEHXDXKKNZ-UHFFFAOYSA-N
XLogP2.42
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(benzylamino)propanoate
CID 10776134
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
CID 89023446
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate
CID 90908175
N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide
CID 22646387
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate (CID 103700022) is tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate is CC(C)(C)OC(=O)CCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate?
The InChIKey is VPJYTEHXDXKKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)20-13(17)7-8-15-10-11-5-4-6-12(9-11)16(18)19/h4-6,9,15H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate?
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate has a molecular weight of 280.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate is sourced from PubChem (CID 103700022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).