pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate

C19H27NO2 — CID 141414414

IUPACpyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(C(=O)OC2CCNC2)C2CCCCC2)cc1
InChIInChI=1S/C19H27NO2/c1-14-7-9-16(10-8-14)18(15-5-3-2-4-6-15)19(21)22-17-11-12-20-13-17/h7-10,15,17-18,20H,2-6,11-13H2,1H3
InChIKeyKLUNOMJMNIPHQV-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.56
Rot. Bonds4

About pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate

pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate (PubChem CID 141414414) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Namepyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate
PubChem CID141414414
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namepyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(C(=O)OC2CCNC2)C2CCCCC2)cc1
InChIInChI=1S/C19H27NO2/c1-14-7-9-16(10-8-14)18(15-5-3-2-4-6-15)19(21)22-17-11-12-20-13-17/h7-10,15,17-18,20H,2-6,11-13H2,1H3
InChIKeyKLUNOMJMNIPHQV-UHFFFAOYSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 129363718
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 58136656
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
methyl (2R)-2-cyclohexyl-2-(4-hydroxyphenyl)acetate
CID 125106455
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
(1R,2S)-2-amino-1-cyclohexyl-2-(4-methylphenyl)ethanol
CID 146913887
(4-methylphenyl)-piperidin-3-ylmethanol
CID 43146496
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940
pyrrolidin-3-yl piperidine-1-carboxylate
CID 79337599
3-(4-methylphenoxy)pyrrolidine
CID 18337173
ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
CID 139914696

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate?
The IUPAC name of pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate (CID 141414414) is pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate.
What is the SMILES notation for pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate?
The canonical SMILES for pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate is Cc1ccc(C(C(=O)OC2CCNC2)C2CCCCC2)cc1.
What is the InChIKey of pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate?
The InChIKey is KLUNOMJMNIPHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-14-7-9-16(10-8-14)18(15-5-3-2-4-6-15)19(21)22-17-11-12-20-13-17/h7-10,15,17-18,20H,2-6,11-13H2,1H3.
What are the key properties of pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate?
pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate has a molecular weight of 301.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate is sourced from PubChem (CID 141414414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).