benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate

C18H18N2O6 — CID 54123792

IUPACbenzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
SMILESCOC(=O)[C@H](C)Nc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O6/c1-12(17(21)25-2)19-16-9-8-14(20(23)24)10-15(16)18(22)26-11-13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3/t12-/m0/s1
InChIKeyNPODGYVKXFQJCX-LBPRGKRZSA-N
MW358.35 g/mol
LogP2.93
Rot. Bonds7

About benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate

benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate (PubChem CID 54123792) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
PubChem CID54123792
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namebenzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
SMILESCOC(=O)[C@H](C)Nc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O6/c1-12(17(21)25-2)19-16-9-8-14(20(23)24)10-15(16)18(22)26-11-13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3/t12-/m0/s1
InChIKeyNPODGYVKXFQJCX-LBPRGKRZSA-N
XLogP2.93
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate
CID 175433014
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate?
The IUPAC name of benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate (CID 54123792) is benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate.
What is the SMILES notation for benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate?
The canonical SMILES for benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate is COC(=O)[C@H](C)Nc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate?
The InChIKey is NPODGYVKXFQJCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(17(21)25-2)19-16-9-8-14(20(23)24)10-15(16)18(22)26-11-13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate?
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate has a molecular weight of 358.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate is sourced from PubChem (CID 54123792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).