[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C20H27N3O7 — CID 8843907

IUPAC[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC[C@@H](C)[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)OC
InChIInChI=1S/C20H27N3O7/c1-4-13(2)18(20(26)29-3)21-17(24)12-30-19(25)15-11-14(23(27)28)7-8-16(15)22-9-5-6-10-22/h7-8,11,13,18H,4-6,9-10,12H2,1-3H3,(H,21,24)/t13-,18-/m1/s1
InChIKeyAPAUMCAANRDQBY-FZKQIMNGSA-N
MW421.45 g/mol
LogP2.06
Rot. Bonds9

About [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 8843907) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID8843907
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Name[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC[C@@H](C)[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)OC
InChIInChI=1S/C20H27N3O7/c1-4-13(2)18(20(26)29-3)21-17(24)12-30-19(25)15-11-14(23(27)28)7-8-16(15)22-9-5-6-10-22/h7-8,11,13,18H,4-6,9-10,12H2,1-3H3,(H,21,24)/t13-,18-/m1/s1
InChIKeyAPAUMCAANRDQBY-FZKQIMNGSA-N
XLogP2.06
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014066
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649633
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
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CID 7404138
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46607218
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837305
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
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[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 8843907) is [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is CC[C@@H](C)[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)OC.
What is the InChIKey of [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is APAUMCAANRDQBY-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-4-13(2)18(20(26)29-3)21-17(24)12-30-19(25)15-11-14(23(27)28)7-8-16(15)22-9-5-6-10-22/h7-8,11,13,18H,4-6,9-10,12H2,1-3H3,(H,21,24)/t13-,18-/m1/s1.
What are the key properties of [2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 421.45 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 8843907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).