methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate

C17H23NO4 — CID 137333560

IUPACmethyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)[C@@H]1C[C@](C)(C(=O)OC)N[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C17H23NO4/c1-5-14(19)13-10-17(2,16(20)22-4)18-15(13)11-7-6-8-12(9-11)21-3/h6-9,13,15,18H,5,10H2,1-4H3/t13-,15+,17+/m0/s1
InChIKeyJROQZVQGXANNNR-YSVLISHTSA-N
MW305.37 g/mol
LogP2.26
Rot. Bonds5

About methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate

methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate (PubChem CID 137333560) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate
PubChem CID137333560
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)[C@@H]1C[C@](C)(C(=O)OC)N[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C17H23NO4/c1-5-14(19)13-10-17(2,16(20)22-4)18-15(13)11-7-6-8-12(9-11)21-3/h6-9,13,15,18H,5,10H2,1-4H3/t13-,15+,17+/m0/s1
InChIKeyJROQZVQGXANNNR-YSVLISHTSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333536
dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068
methyl 4-(3-fluorophenyl)-2-methylpiperidine-2-carboxylate
CID 117258353
(4R)-4-(3-methoxyphenyl)-6-methyl-5-propanoyl-3,4-dihydro-1H-pyrimidin-2-one
CID 134968151
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 134409869
(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 98153067
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate
CID 178194365
1-ethyl-2-(3-methoxyphenyl)cyclopropan-1-amine;hydrochloride
CID 90198014

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate (CID 137333560) is methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate is CCC(=O)[C@@H]1C[C@](C)(C(=O)OC)N[C@@H]1c1cccc(OC)c1.
What is the InChIKey of methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate?
The InChIKey is JROQZVQGXANNNR-YSVLISHTSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-14(19)13-10-17(2,16(20)22-4)18-15(13)11-7-6-8-12(9-11)21-3/h6-9,13,15,18H,5,10H2,1-4H3/t13-,15+,17+/m0/s1.
What are the key properties of methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate?
methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 137333560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).