[4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate

C25H37NO4 — CID 138724194

IUPAC[4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(COC(=O)C3CC(C)(C)N(C)C3(C)C)CC2)cc1
InChIInChI=1S/C25H37NO4/c1-17-7-13-20(14-8-17)30-22(27)19-11-9-18(10-12-19)16-29-23(28)21-15-24(2,3)26(6)25(21,4)5/h7-8,13-14,18-19,21H,9-12,15-16H2,1-6H3
InChIKeyPYSRYXJPENLCBJ-UHFFFAOYSA-N
MW415.57 g/mol
LogP4.76
Rot. Bonds5

About [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate

[4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate (PubChem CID 138724194) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
PubChem CID138724194
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name[4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(COC(=O)C3CC(C)(C)N(C)C3(C)C)CC2)cc1
InChIInChI=1S/C25H37NO4/c1-17-7-13-20(14-8-17)30-22(27)19-11-9-18(10-12-19)16-29-23(28)21-15-24(2,3)26(6)25(21,4)5/h7-8,13-14,18-19,21H,9-12,15-16H2,1-6H3
InChIKeyPYSRYXJPENLCBJ-UHFFFAOYSA-N
XLogP4.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 3-[2-oxo-2-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxy]ethyl]pentanedioate;[4-[4-[(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxymethyl]phenyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 158702284
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate
CID 59428985
(5-methyl-2-pyridinyl) 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138724447
(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl 4-methylcyclohexane-1-carboxylate
CID 138724450
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138724292
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
[4-[4-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxycyclohexyl]cyclohexyl] 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxycyclohexyl] 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;2-[4-[4-[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethyl]cyclohexyl]cyclohexyl]ethyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;2-[4-[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethyl]cyclohexyl]ethyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[4-[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 160998933
(4-methylphenyl) 1-(4-methylphenyl)piperidine-4-carboxylate
CID 139337231

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?
The IUPAC name of [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate (CID 138724194) is [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate.
What is the SMILES notation for [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?
The canonical SMILES for [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate is Cc1ccc(OC(=O)C2CCC(COC(=O)C3CC(C)(C)N(C)C3(C)C)CC2)cc1.
What is the InChIKey of [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?
The InChIKey is PYSRYXJPENLCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-17-7-13-20(14-8-17)30-22(27)19-11-9-18(10-12-19)16-29-23(28)21-15-24(2,3)26(6)25(21,4)5/h7-8,13-14,18-19,21H,9-12,15-16H2,1-6H3.
What are the key properties of [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?
[4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate has a molecular weight of 415.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138724194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).