[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

C16H18N2O7 — CID 9363590

IUPAC[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)O[C@H]2CCCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O7/c1-24-13-7-6-10(8-11(13)18(22)23)16(21)17-9-15(20)25-14-5-3-2-4-12(14)19/h6-8,14H,2-5,9H2,1H3,(H,17,21)/t14-/m0/s1
InChIKeyRNMQKFVAYSKNPN-AWEZNQCLSA-N
MW350.33 g/mol
LogP1.39
Rot. Bonds6

About [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (PubChem CID 9363590) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
PubChem CID9363590
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)O[C@H]2CCCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O7/c1-24-13-7-6-10(8-11(13)18(22)23)16(21)17-9-15(20)25-14-5-3-2-4-12(14)19/h6-8,14H,2-5,9H2,1H3,(H,17,21)/t14-/m0/s1
InChIKeyRNMQKFVAYSKNPN-AWEZNQCLSA-N
XLogP1.39
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.39
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

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363556
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363547
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363522
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate
CID 3306778
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363595
4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264640
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (CID 9363590) is [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)O[C@H]2CCCCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The InChIKey is RNMQKFVAYSKNPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-24-13-7-6-10(8-11(13)18(22)23)16(21)17-9-15(20)25-14-5-3-2-4-12(14)19/h6-8,14H,2-5,9H2,1H3,(H,17,21)/t14-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate has a molecular weight of 350.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9363590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).