[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C16H19ClN2O7 — CID 9286249

IUPAC[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCC[C@@H](C)C(NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C16H19ClN2O7/c1-4-9(2)14(16(22)25-3)18-13(20)8-26-15(21)11-7-10(17)5-6-12(11)19(23)24/h5-7,9,14H,4,8H2,1-3H3,(H,18,20)/t9-,14?/m1/s1
InChIKeyYFQKQPDLQNTTRY-UCWRFOARSA-N
MW386.79 g/mol
LogP2.11
Rot. Bonds8

About [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 9286249) has the molecular formula C16H19ClN2O7 and a molecular weight of 386.79 g/mol. Its IUPAC name is [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID9286249
Molecular FormulaC16H19ClN2O7
Molecular Weight386.79 g/mol
Exact Mass386.09
IUPAC Name[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCC[C@@H](C)C(NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C16H19ClN2O7/c1-4-9(2)14(16(22)25-3)18-13(20)8-26-15(21)11-7-10(17)5-6-12(11)19(23)24/h5-7,9,14H,4,8H2,1-3H3,(H,18,20)/t9-,14?/m1/s1
InChIKeyYFQKQPDLQNTTRY-UCWRFOARSA-N
XLogP2.11
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 52.11
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

[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015630
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 18201939
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 18202404
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8603990
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286271
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8515326
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 18201042
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 9286249) is [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is CC[C@@H](C)C(NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is YFQKQPDLQNTTRY-UCWRFOARSA-N. The full InChI is InChI=1S/C16H19ClN2O7/c1-4-9(2)14(16(22)25-3)18-13(20)8-26-15(21)11-7-10(17)5-6-12(11)19(23)24/h5-7,9,14H,4,8H2,1-3H3,(H,18,20)/t9-,14?/m1/s1.
What are the key properties of [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 386.79 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 9286249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).