methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate

C14H20N2O4 — CID 43230991

IUPACmethyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
SMILESCCC(C)C(NCc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-4-10(2)13(14(17)20-3)15-9-11-7-5-6-8-12(11)16(18)19/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyQTTRGYVUCRRWAY-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.27
Rot. Bonds7

About methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate

methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate (PubChem CID 43230991) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
PubChem CID43230991
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
SMILESCCC(C)C(NCc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-4-10(2)13(14(17)20-3)15-9-11-7-5-6-8-12(11)16(18)19/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyQTTRGYVUCRRWAY-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

N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 43732350
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide
CID 61068301

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate (CID 43230991) is methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate is CCC(C)C(NCc1ccccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate?
The InChIKey is QTTRGYVUCRRWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-10(2)13(14(17)20-3)15-9-11-7-5-6-8-12(11)16(18)19/h5-8,10,13,15H,4,9H2,1-3H3.
What are the key properties of methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate?
methyl 3-methyl-2-[(2-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 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate is sourced from PubChem (CID 43230991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).