benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate

C20H28N2O3 — CID 89229851

IUPACbenzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate
SMILESCC1CCC(C2(N=O)CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C20H28N2O3/c1-16-7-9-18(10-8-16)20(21-24)11-13-22(14-12-20)19(23)25-15-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3
InChIKeyUNULBZOXHRVLIL-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.75
Rot. Bonds4

About benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate

benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate (PubChem CID 89229851) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate
PubChem CID89229851
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namebenzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate
SMILESCC1CCC(C2(N=O)CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C20H28N2O3/c1-16-7-9-18(10-8-16)20(21-24)11-13-22(14-12-20)19(23)25-15-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3
InChIKeyUNULBZOXHRVLIL-UHFFFAOYSA-N
XLogP4.75
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 122530664
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benzyl 3-methylpyrrolidine-1-carboxylate;ethane
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benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate (CID 89229851) is benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate is CC1CCC(C2(N=O)CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate?
The InChIKey is UNULBZOXHRVLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-16-7-9-18(10-8-16)20(21-24)11-13-22(14-12-20)19(23)25-15-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3.
What are the key properties of benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate?
benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate is sourced from PubChem (CID 89229851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).