methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate

C14H20N2O4 — CID 23067147

IUPACmethyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
SMILESCOC(=O)CC(NCc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-10(2)13(8-14(17)20-3)15-9-11-4-6-12(7-5-11)16(18)19/h4-7,10,13,15H,8-9H2,1-3H3
InChIKeyWOMXPTSPINSCRN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.27
Rot. Bonds7

About methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate

methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate (PubChem CID 23067147) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
PubChem CID23067147
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
SMILESCOC(=O)CC(NCc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C14H20N2O4/c1-10(2)13(8-14(17)20-3)15-9-11-4-6-12(7-5-11)16(18)19/h4-7,10,13,15H,8-9H2,1-3H3
InChIKeyWOMXPTSPINSCRN-UHFFFAOYSA-N
XLogP2.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.27
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-(benzylamino)-4-methylpentanoate
CID 11333802
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate
CID 114242268
methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate
CID 66115762
N-ethyl-2-[(4-nitrophenyl)methylamino]propanamide
CID 43400092
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate?
The IUPAC name of methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate (CID 23067147) is methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate is COC(=O)CC(NCc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate?
The InChIKey is WOMXPTSPINSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(2)13(8-14(17)20-3)15-9-11-4-6-12(7-5-11)16(18)19/h4-7,10,13,15H,8-9H2,1-3H3.
What are the key properties of methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate?
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate has a molecular weight of 280.32 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate is sourced from PubChem (CID 23067147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).