[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C20H27N3O7 — CID 9014066

IUPAC[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C20H27N3O7/c1-4-13(2)18(20(26)29-3)21-17(24)12-30-19(25)14-7-8-15(16(11-14)23(27)28)22-9-5-6-10-22/h7-8,11,13,18H,4-6,9-10,12H2,1-3H3,(H,21,24)/t13-,18-/m0/s1
InChIKeyUAWXLLMJMPDSCN-UGSOOPFHSA-N
MW421.45 g/mol
LogP2.06
Rot. Bonds9

About [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 9014066) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID9014066
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Name[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C20H27N3O7/c1-4-13(2)18(20(26)29-3)21-17(24)12-30-19(25)14-7-8-15(16(11-14)23(27)28)22-9-5-6-10-22/h7-8,11,13,18H,4-6,9-10,12H2,1-3H3,(H,21,24)/t13-,18-/m0/s1
InChIKeyUAWXLLMJMPDSCN-UGSOOPFHSA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
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[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843907
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
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[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
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methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
CID 112791625
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378846
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379257
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 9014066) is [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CC[C@H](C)[C@H](NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is UAWXLLMJMPDSCN-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-4-13(2)18(20(26)29-3)21-17(24)12-30-19(25)14-7-8-15(16(11-14)23(27)28)22-9-5-6-10-22/h7-8,11,13,18H,4-6,9-10,12H2,1-3H3,(H,21,24)/t13-,18-/m0/s1.
What are the key properties of [2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-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-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 9014066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).