ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate

C14H18N2O5 — CID 155090346

IUPACethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(N(C)[C@@H]2CCO2)c1C
InChIInChI=1S/C14H18N2O5/c1-4-20-14(17)10-5-6-11(16(18)19)13(9(10)2)15(3)12-7-8-21-12/h5-6,12H,4,7-8H2,1-3H3/t12-/m0/s1
InChIKeyAHYSTMSYIKTMAS-LBPRGKRZSA-N
MW294.31 g/mol
LogP2.26
Rot. Bonds5

About ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate

ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate (PubChem CID 155090346) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate
PubChem CID155090346
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nameethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(N(C)[C@@H]2CCO2)c1C
InChIInChI=1S/C14H18N2O5/c1-4-20-14(17)10-5-6-11(16(18)19)13(9(10)2)15(3)12-7-8-21-12/h5-6,12H,4,7-8H2,1-3H3/t12-/m0/s1
InChIKeyAHYSTMSYIKTMAS-LBPRGKRZSA-N
XLogP2.26
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 2985503
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CID 58363677
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CID 122064608
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CID 122058970
ethyl 4-fluoro-2-nitrobenzoate
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ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 50879139
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
ethyl (4S)-4-methyl-6-[(2-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7795012
4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid
CID 175095993
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate?
The IUPAC name of ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate (CID 155090346) is ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate.
What is the SMILES notation for ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate?
The canonical SMILES for ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(N(C)[C@@H]2CCO2)c1C.
What is the InChIKey of ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate?
The InChIKey is AHYSTMSYIKTMAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-20-14(17)10-5-6-11(16(18)19)13(9(10)2)15(3)12-7-8-21-12/h5-6,12H,4,7-8H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate?
ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate is sourced from PubChem (CID 155090346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).