methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate

C23H33NO2 — CID 57014973

IUPACmethyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(CCC=C(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C23H33NO2/c1-26-23(25)17-19-14-16-24(18-19)15-8-13-22(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,13,19,21H,3,6-8,11-12,14-18H2,1H3
InChIKeyVGLCFFSIZMKPTG-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.93
Rot. Bonds7

About methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate

methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate (PubChem CID 57014973) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate
PubChem CID57014973
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Namemethyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(CCC=C(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C23H33NO2/c1-26-23(25)17-19-14-16-24(18-19)15-8-13-22(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,13,19,21H,3,6-8,11-12,14-18H2,1H3
InChIKeyVGLCFFSIZMKPTG-UHFFFAOYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70482277
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
methyl 2-(1-ethylpyrrolidin-3-yl)acetate
CID 83980600
2-[1-(4-phenyl-4-thiophen-2-ylbut-3-enyl)pyrrolidin-3-yl]acetic acid
CID 70477256
methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate
CID 95860362
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
methyl 2-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]pyrrolidin-3-yl]acetate;2-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]pyrrolidin-3-yl]acetic acid;1-[2-[2-[3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
CID 159025527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate (CID 57014973) is methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(CCC=C(c2ccccc2)C2CCCCC2)C1.
What is the InChIKey of methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate?
The InChIKey is VGLCFFSIZMKPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-26-23(25)17-19-14-16-24(18-19)15-8-13-22(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,13,19,21H,3,6-8,11-12,14-18H2,1H3.
What are the key properties of methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate?
methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate has a molecular weight of 355.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 57014973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).