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

C19H23N3O7 — CID 7085086

IUPACethyl (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
SMILESCCOC(=O)C1=NO[C@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12
InChIInChI=1S/C19H23N3O7/c1-2-26-18(23)17-15-11-27-19(28-12-16(15)29-20-17)7-9-21(10-8-19)13-3-5-14(6-4-13)22(24)25/h3-6,15-16H,2,7-12H2,1H3/t15-,16-/m0/s1
InChIKeyGSYPMPNKZOJCDP-HOTGVXAUSA-N
MW405.41 g/mol
LogP1.87
Rot. Bonds4

About 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

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 (PubChem CID 7085086) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID7085086
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=NO[C@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12
InChIInChI=1S/C19H23N3O7/c1-2-26-18(23)17-15-11-27-19(28-12-16(15)29-20-17)7-9-21(10-8-19)13-3-5-14(6-4-13)22(24)25/h3-6,15-16H,2,7-12H2,1H3/t15-,16-/m0/s1
InChIKeyGSYPMPNKZOJCDP-HOTGVXAUSA-N
XLogP1.87
TPSA112.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (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 (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 7082156
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
CID 7390179
4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 63126114
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70386405
ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390614
ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
CID 56538923
ethyl (3aS,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386300
ethyl (3aR,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386297

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NO[C@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12.
What is the InChIKey of 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?
The InChIKey is GSYPMPNKZOJCDP-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23N3O7/c1-2-26-18(23)17-15-11-27-19(28-12-16(15)29-20-17)7-9-21(10-8-19)13-3-5-14(6-4-13)22(24)25/h3-6,15-16H,2,7-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 405.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7085086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).