(4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate

C33H28N2O5 — CID 45104857

IUPAC(4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C33H28N2O5/c36-32(40-31-15-13-30(14-16-31)35(38)39)34-19-17-27(18-20-34)33(37,28-11-9-23-5-1-3-7-25(23)21-28)29-12-10-24-6-2-4-8-26(24)22-29/h1-16,21-22,27,37H,17-20H2
InChIKeyPBBVMKJEAHQRJG-UHFFFAOYSA-N
MW532.60 g/mol
LogP7.05
Rot. Bonds5

About (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 45104857) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate
PubChem CID45104857
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name(4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C33H28N2O5/c36-32(40-31-15-13-30(14-16-31)35(38)39)34-19-17-27(18-20-34)33(37,28-11-9-23-5-1-3-7-25(23)21-28)29-12-10-24-6-2-4-8-26(24)22-29/h1-16,21-22,27,37H,17-20H2
InChIKeyPBBVMKJEAHQRJG-UHFFFAOYSA-N
XLogP7.05
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 57.05
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-(Naphthalen-2-ylmethyl)piperazine-1-carboxylate
CID 45104859
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-(Diphenylmethylene)piperidine-1-carboxylate
CID 45104438
4-Nitrophenyl 1-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 42635102

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate (CID 45104857) is (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is PBBVMKJEAHQRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5/c36-32(40-31-15-13-30(14-16-31)35(38)39)34-19-17-27(18-20-34)33(37,28-11-9-23-5-1-3-7-25(23)21-28)29-12-10-24-6-2-4-8-26(24)22-29/h1-16,21-22,27,37H,17-20H2.
What are the key properties of (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[hydroxy(dinaphthalen-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 45104857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).