[4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate

C27H40N2O4 — CID 137390035

IUPAC[4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate
SMILESCC1CC2CC(C1)CC(OO[C@@H]1CCCC(c3ccc(OC(=O)N4CCNCC4)cc3)C1)C2
InChIInChI=1S/C27H40N2O4/c1-19-13-20-15-21(14-19)17-26(16-20)33-32-25-4-2-3-23(18-25)22-5-7-24(8-6-22)31-27(30)29-11-9-28-10-12-29/h5-8,19-21,23,25-26,28H,2-4,9-18H2,1H3/t19?,20?,21?,23?,25-,26?/m1/s1
InChIKeyVXHQRNCGRWQOOQ-ZRVNVBDZSA-N
MW456.63 g/mol
LogP5.28
Rot. Bonds5

About [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate

[4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate (PubChem CID 137390035) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate
PubChem CID137390035
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name[4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate
SMILESCC1CC2CC(C1)CC(OO[C@@H]1CCCC(c3ccc(OC(=O)N4CCNCC4)cc3)C1)C2
InChIInChI=1S/C27H40N2O4/c1-19-13-20-15-21(14-19)17-26(16-20)33-32-25-4-2-3-23(18-25)22-5-7-24(8-6-22)31-27(30)29-11-9-28-10-12-29/h5-8,19-21,23,25-26,28H,2-4,9-18H2,1H3/t19?,20?,21?,23?,25-,26?/m1/s1
InChIKeyVXHQRNCGRWQOOQ-ZRVNVBDZSA-N
XLogP5.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303735
[4-(12-methyl-4,5,13-trioxatricyclo[12.3.1.13,16]nonadecan-8-yl)phenyl] 4-aminopiperidine-1-carboxylate
CID 146582123
[4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate
CID 137390063
(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82296475
(2-aminopyrimidin-5-yl) piperazine-1-carboxylate
CID 130176333
(4-methoxycarbonylphenyl) 4-methylpiperidine-1-carboxylate
CID 70372833
(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
CID 123580581
(4-aminophenyl) 3-methylpiperazine-1-carboxylate
CID 142786142
(4-phenoxyphenyl) 4-phenylpiperidine-1-carboxylate
CID 15225155
CID 167276426
CID 167276426
(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate?
The IUPAC name of [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate (CID 137390035) is [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate.
What is the SMILES notation for [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate?
The canonical SMILES for [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate is CC1CC2CC(C1)CC(OO[C@@H]1CCCC(c3ccc(OC(=O)N4CCNCC4)cc3)C1)C2.
What is the InChIKey of [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate?
The InChIKey is VXHQRNCGRWQOOQ-ZRVNVBDZSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-19-13-20-15-21(14-19)17-26(16-20)33-32-25-4-2-3-23(18-25)22-5-7-24(8-6-22)31-27(30)29-11-9-28-10-12-29/h5-8,19-21,23,25-26,28H,2-4,9-18H2,1H3/t19?,20?,21?,23?,25-,26?/m1/s1.
What are the key properties of [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate?
[4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-[(7-methyl-3-bicyclo[3.3.1]nonanyl)peroxy]cyclohexyl]phenyl] piperazine-1-carboxylate is sourced from PubChem (CID 137390035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).