9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate

C52H50N4O8 — CID 167688800

IUPAC9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
SMILESNc1ccc(OC2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1.O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H24N2O5.C26H26N2O3/c29-26(27-15-13-20(14-16-27)33-19-11-9-18(10-12-19)28(30)31)32-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;27-18-9-11-19(12-10-18)31-20-13-15-28(16-14-20)26(29)30-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-12,20,25H,13-17H2;1-12,20,25H,13-17,27H2
InChIKeyWPPFKGJHXVDDQL-UHFFFAOYSA-N
MW858.99 g/mol
LogP10.45
Rot. Bonds9

About 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate

9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate (PubChem CID 167688800) has the molecular formula C52H50N4O8 and a molecular weight of 858.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
PubChem CID167688800
Molecular FormulaC52H50N4O8
Molecular Weight858.99 g/mol
Exact Mass858.36
IUPAC Name9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
SMILESNc1ccc(OC2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1.O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H24N2O5.C26H26N2O3/c29-26(27-15-13-20(14-16-27)33-19-11-9-18(10-12-19)28(30)31)32-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;27-18-9-11-19(12-10-18)31-20-13-15-28(16-14-20)26(29)30-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-12,20,25H,13-17H2;1-12,20,25H,13-17,27H2
InChIKeyWPPFKGJHXVDDQL-UHFFFAOYSA-N
XLogP10.45
TPSA146.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
CID 2757965
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
CID 119802701
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657
9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
9-(4-nitrophenoxy)-9H-fluorene
CID 7892468
9H-fluoren-9-ylmethyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 58283098

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate (CID 167688800) is 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate is Nc1ccc(OC2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1.O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate?
The InChIKey is WPPFKGJHXVDDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5.C26H26N2O3/c29-26(27-15-13-20(14-16-27)33-19-11-9-18(10-12-19)28(30)31)32-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;27-18-9-11-19(12-10-18)31-20-13-15-28(16-14-20)26(29)30-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-12,20,25H,13-17H2;1-12,20,25H,13-17,27H2.
What are the key properties of 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate?
9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate has a molecular weight of 858.99 g/mol, XLogP of 10.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 167688800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).