[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C26H33N3O6 — CID 51671763

IUPAC[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C26H33N3O6/c1-17-6-4-10-27(14-17)23-9-8-20(13-24(23)29(32)33)26(31)35-16-25(30)22-12-18(2)28(19(22)3)15-21-7-5-11-34-21/h8-9,12-13,17,21H,4-7,10-11,14-16H2,1-3H3/t17-,21+/m0/s1
InChIKeyUFEQBEYRKAIOQE-LAUBAEHRSA-N
MW483.57 g/mol
LogP4.47
Rot. Bonds8

About [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 51671763) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID51671763
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C26H33N3O6/c1-17-6-4-10-27(14-17)23-9-8-20(13-24(23)29(32)33)26(31)35-16-25(30)22-12-18(2)28(19(22)3)15-21-7-5-11-34-21/h8-9,12-13,17,21H,4-7,10-11,14-16H2,1-3H3/t17-,21+/m0/s1
InChIKeyUFEQBEYRKAIOQE-LAUBAEHRSA-N
XLogP4.47
TPSA103.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
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

[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2124785
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4842219
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854679
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 2653760
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3522283
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2653769
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23849064
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 3548903

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 51671763) is [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is UFEQBEYRKAIOQE-LAUBAEHRSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-17-6-4-10-27(14-17)23-9-8-20(13-24(23)29(32)33)26(31)35-16-25(30)22-12-18(2)28(19(22)3)15-21-7-5-11-34-21/h8-9,12-13,17,21H,4-7,10-11,14-16H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 483.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 51671763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).