[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate

C24H27N3O5 — CID 25354760

IUPAC[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
SMILESO=C1CC[C@@H](COC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)N1
InChIInChI=1S/C24H27N3O5/c28-23-9-6-19(25-23)16-32-24(29)21-15-20(27(30)31)7-8-22(21)26-12-10-18(11-13-26)14-17-4-2-1-3-5-17/h1-5,7-8,15,18-19H,6,9-14,16H2,(H,25,28)/t19-/m0/s1
InChIKeySOPMWPRMHFPZLL-IBGZPJMESA-N
MW437.50 g/mol
LogP3.49
Rot. Bonds7

About [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate

[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 25354760) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID25354760
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
SMILESO=C1CC[C@@H](COC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)N1
InChIInChI=1S/C24H27N3O5/c28-23-9-6-19(25-23)16-32-24(29)21-15-20(27(30)31)7-8-22(21)26-12-10-18(11-13-26)14-17-4-2-1-3-5-17/h1-5,7-8,15,18-19H,6,9-14,16H2,(H,25,28)/t19-/m0/s1
InChIKeySOPMWPRMHFPZLL-IBGZPJMESA-N
XLogP3.49
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 3888075
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide
CID 3609597
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4217425
2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide
CID 42757368
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate (CID 25354760) is [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate is O=C1CC[C@@H](COC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)N1.
What is the InChIKey of [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is SOPMWPRMHFPZLL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O5/c28-23-9-6-19(25-23)16-32-24(29)21-15-20(27(30)31)7-8-22(21)26-12-10-18(11-13-26)14-17-4-2-1-3-5-17/h1-5,7-8,15,18-19H,6,9-14,16H2,(H,25,28)/t19-/m0/s1.
What are the key properties of [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 437.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 25354760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).