phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate

C22H27NO4 — CID 134955481

IUPACphenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate
SMILESCCN1CCC[C@H]1c1cc(OC)c(C(=O)Oc2ccccc2)c(C)c1OC
InChIInChI=1S/C22H27NO4/c1-5-23-13-9-12-18(23)17-14-19(25-3)20(15(2)21(17)26-4)22(24)27-16-10-7-6-8-11-16/h6-8,10-11,14,18H,5,9,12-13H2,1-4H3/t18-/m0/s1
InChIKeyYTZVNCNNPPJVBR-SFHVURJKSA-N
MW369.46 g/mol
LogP4.39
Rot. Bonds6

About phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate

phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate (PubChem CID 134955481) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate.

Molecular Properties

Compound Namephenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate
PubChem CID134955481
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namephenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate
SMILESCCN1CCC[C@H]1c1cc(OC)c(C(=O)Oc2ccccc2)c(C)c1OC
InChIInChI=1S/C22H27NO4/c1-5-23-13-9-12-18(23)17-14-19(25-3)20(15(2)21(17)26-4)22(24)27-16-10-7-6-8-11-16/h6-8,10-11,14,18H,5,9,12-13H2,1-4H3/t18-/m0/s1
InChIKeyYTZVNCNNPPJVBR-SFHVURJKSA-N
XLogP4.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.39
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

phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 167335852
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate
CID 167336015
phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 88581968
phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
CID 88582018
phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate
CID 88581905
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581877
phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
CID 126664130
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
ethyl 2-(N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]anilino)acetate
CID 41376222

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate?
The IUPAC name of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate (CID 134955481) is phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate.
What is the SMILES notation for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate?
The canonical SMILES for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate is CCN1CCC[C@H]1c1cc(OC)c(C(=O)Oc2ccccc2)c(C)c1OC.
What is the InChIKey of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate?
The InChIKey is YTZVNCNNPPJVBR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-23-13-9-12-18(23)17-14-19(25-3)20(15(2)21(17)26-4)22(24)27-16-10-7-6-8-11-16/h6-8,10-11,14,18H,5,9,12-13H2,1-4H3/t18-/m0/s1.
What are the key properties of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate?
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate has a molecular weight of 369.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate is sourced from PubChem (CID 134955481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).