[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate

C24H27N3O5 — CID 27721867

IUPAC[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O5/c1-16-11-13-26(14-12-16)21-10-9-19(27(30)31)15-20(21)24(29)32-22(17-5-3-2-4-6-17)23(28)25-18-7-8-18/h2-6,9-10,15-16,18,22H,7-8,11-14H2,1H3,(H,25,28)/t22-/m1/s1
InChIKeyQBRMNBKKGPZQKU-JOCHJYFZSA-N
MW437.50 g/mol
LogP4.01
Rot. Bonds7

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 27721867) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID27721867
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O5/c1-16-11-13-26(14-12-16)21-10-9-19(27(30)31)15-20(21)24(29)32-22(17-5-3-2-4-6-17)23(28)25-18-7-8-18/h2-6,9-10,15-16,18,22H,7-8,11-14H2,1H3,(H,25,28)/t22-/m1/s1
InChIKeyQBRMNBKKGPZQKU-JOCHJYFZSA-N
XLogP4.01
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 ≤ 54.01
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'}

Analyze [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649650
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 27799895
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103039
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649633
N-cyclopropyl-4-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzamide
CID 55786398
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55599200
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924924
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate (CID 27721867) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)CC1.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is QBRMNBKKGPZQKU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-16-11-13-26(14-12-16)21-10-9-19(27(30)31)15-20(21)24(29)32-22(17-5-3-2-4-6-17)23(28)25-18-7-8-18/h2-6,9-10,15-16,18,22H,7-8,11-14H2,1H3,(H,25,28)/t22-/m1/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 437.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 27721867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).