tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate

C15H22N2O4 — CID 142068924

IUPACtert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
SMILESCCC(NCc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-5-12(14(18)21-15(2,3)4)16-10-11-8-6-7-9-13(11)17(19)20/h6-9,12,16H,5,10H2,1-4H3
InChIKeyVSKHOGYNHAYSFE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.80
Rot. Bonds6

About tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate

tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate (PubChem CID 142068924) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
PubChem CID142068924
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
SMILESCCC(NCc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-5-12(14(18)21-15(2,3)4)16-10-11-8-6-7-9-13(11)17(19)20/h6-9,12,16H,5,10H2,1-4H3
InChIKeyVSKHOGYNHAYSFE-UHFFFAOYSA-N
XLogP2.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.80
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

methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
(2S)-3-amino-N-hydroxy-2-[(2-nitrophenyl)methylamino]propanamide
CID 87749363
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid
CID 19757064
tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate
CID 157356739
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate?
The IUPAC name of tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate (CID 142068924) is tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate.
What is the SMILES notation for tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate?
The canonical SMILES for tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate is CCC(NCc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate?
The InChIKey is VSKHOGYNHAYSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-12(14(18)21-15(2,3)4)16-10-11-8-6-7-9-13(11)17(19)20/h6-9,12,16H,5,10H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate?
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate has a molecular weight of 294.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate is sourced from PubChem (CID 142068924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).