(4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate

C25H22Cl2N2O5 — CID 45104856

IUPAC(4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22Cl2N2O5/c26-20-5-1-17(2-6-20)25(31,18-3-7-21(27)8-4-18)19-13-15-28(16-14-19)24(30)34-23-11-9-22(10-12-23)29(32)33/h1-12,19,31H,13-16H2
InChIKeyAAVLZBRYSUDDNJ-UHFFFAOYSA-N
MW501.37 g/mol
LogP6.05
Rot. Bonds5

About (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 45104856) has the molecular formula C25H22Cl2N2O5 and a molecular weight of 501.37 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID45104856
Molecular FormulaC25H22Cl2N2O5
Molecular Weight501.37 g/mol
Exact Mass500.09
IUPAC Name(4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22Cl2N2O5/c26-20-5-1-17(2-6-20)25(31,18-3-7-21(27)8-4-18)19-13-15-28(16-14-19)24(30)34-23-11-9-22(10-12-23)29(32)33/h1-12,19,31H,13-16H2
InChIKeyAAVLZBRYSUDDNJ-UHFFFAOYSA-N
XLogP6.05
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Nitrophenyl 4-(Hydroxydiphenylmethyl)piperidine-1-carboxylate
CID 45104437
4-Nitrophenyl 4-(hydroxybis(4-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 25021168
4-Nitrophenyl 2,2-Diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 45104535
(4-Nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 45104537
4-Nitrophenyl 4-(Hydroxybis(3-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 45104759
4-Nitrophenyl 4-(Hydroxybis(2-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 45104760
4-Nitrophenyl 4-(Biphenyl-4-ylmethyl)piperazine-1-carboxylate
CID 45104955
4-Nitrophenyl 4-(Biphenyl-2-ylmethyl)piperazine-1-carboxylate
CID 45104956
(4-Nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate
CID 56679834
(4-Nitrophenyl) 4-benzhydrylpiperazine-1-carboxylate
CID 118721877
4-Nitrophenyl 4-(Diphenylmethylene)piperidine-1-carboxylate
CID 45104438
4-Nitrophenyl 4-(Bis(4-(dimethylamino)phenyl)(hydroxy)-methyl)piperidine-1-carboxylate
CID 45104762

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 45104856) is (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is AAVLZBRYSUDDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5/c26-20-5-1-17(2-6-20)25(31,18-3-7-21(27)8-4-18)19-13-15-28(16-14-19)24(30)34-23-11-9-22(10-12-23)29(32)33/h1-12,19,31H,13-16H2.
What are the key properties of (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 501.37 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 45104856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).