ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C19H24N4O6 — CID 7082156

IUPACethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C19H24N4O6/c1-2-28-19(25)17-11-16(29-21-17)12-20-18(24)13-7-9-22(10-8-13)14-3-5-15(6-4-14)23(26)27/h3-6,13,16H,2,7-12H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyKJQUAJVRBBLVNR-INIZCTEOSA-N
MW404.42 g/mol
LogP1.64
Rot. Bonds7

About ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 7082156) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID7082156
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Nameethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C19H24N4O6/c1-2-28-19(25)17-11-16(29-21-17)12-20-18(24)13-7-9-22(10-8-13)14-3-5-15(6-4-14)23(26)27/h3-6,13,16H,2,7-12H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyKJQUAJVRBBLVNR-INIZCTEOSA-N
XLogP1.64
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.64
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

ethyl (5R)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 7085808
ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 7085807
N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 40815506
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
ethyl (3aS,8aR)-1'-(4-nitrophenyl)spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxylate
CID 7085086
ethyl (3aR,8aR)-1'-(4-nitrophenyl)spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxylate
CID 7085084
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate
CID 150472340
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 7082156) is ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is KJQUAJVRBBLVNR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-2-28-19(25)17-11-16(29-21-17)12-20-18(24)13-7-9-22(10-8-13)14-3-5-15(6-4-14)23(26)27/h3-6,13,16H,2,7-12H2,1H3,(H,20,24)/t16-/m0/s1.
What are the key properties of ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 7082156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).