(4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

C30H34FN3O6 — CID 129104883

IUPAC(4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(COc2ccc(C3=CCC(C(=O)N4CCCC4)CC3)cc2F)CC1
InChIInChI=1S/C30H34FN3O6/c31-27-19-24(22-3-5-23(6-4-22)29(35)32-15-1-2-16-32)7-12-28(27)39-20-21-13-17-33(18-14-21)30(36)40-26-10-8-25(9-11-26)34(37)38/h3,7-12,19,21,23H,1-2,4-6,13-18,20H2
InChIKeyRNIAMTNNQUUKTC-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.83
Rot. Bonds7

About (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 129104883) has the molecular formula C30H34FN3O6 and a molecular weight of 551.62 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID129104883
Molecular FormulaC30H34FN3O6
Molecular Weight551.62 g/mol
Exact Mass551.24
IUPAC Name(4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(COc2ccc(C3=CCC(C(=O)N4CCCC4)CC3)cc2F)CC1
InChIInChI=1S/C30H34FN3O6/c31-27-19-24(22-3-5-23(6-4-22)29(35)32-15-1-2-16-32)7-12-28(27)39-20-21-13-17-33(18-14-21)30(36)40-26-10-8-25(9-11-26)34(37)38/h3,7-12,19,21,23H,1-2,4-6,13-18,20H2
InChIKeyRNIAMTNNQUUKTC-UHFFFAOYSA-N
XLogP5.83
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
azetidin-1-yl-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 129104893
4-[[4-[4-(piperidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 146418217
[4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium
CID 144954347
[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 126640270
(4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 129104866
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
CID 129104848
[2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium
CID 144954420
N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide
CID 126640223
1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
CID 123936551
tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 129104883) is (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(COc2ccc(C3=CCC(C(=O)N4CCCC4)CC3)cc2F)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is RNIAMTNNQUUKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O6/c31-27-19-24(22-3-5-23(6-4-22)29(35)32-15-1-2-16-32)7-12-28(27)39-20-21-13-17-33(18-14-21)30(36)40-26-10-8-25(9-11-26)34(37)38/h3,7-12,19,21,23H,1-2,4-6,13-18,20H2.
What are the key properties of (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 551.62 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[[2-fluoro-4-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129104883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).