methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate

C16H21NO4 — CID 100704929

IUPACmethyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)Cc1cccc(C)c1
InChIInChI=1S/C16H21NO4/c1-11-5-4-6-12(7-11)8-15(18)17-10-13(20-2)9-14(17)16(19)21-3/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyWWSWGZMNWKINPB-KGLIPLIRSA-N
MW291.35 g/mol
LogP1.33
Rot. Bonds4

About methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 100704929) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
PubChem CID100704929
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)Cc1cccc(C)c1
InChIInChI=1S/C16H21NO4/c1-11-5-4-6-12(7-11)8-15(18)17-10-13(20-2)9-14(17)16(19)21-3/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyWWSWGZMNWKINPB-KGLIPLIRSA-N
XLogP1.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 62364996
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
CID 100705279
ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 21469631
methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117
methyl 4-methoxy-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 75420393
1-[(4aS,6R,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 97242562
1-[(4aR,6S,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 99108063
4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 21251523
(2S,4R)-4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154005523
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate (CID 100704929) is methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)Cc1cccc(C)c1.
What is the InChIKey of methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is WWSWGZMNWKINPB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-4-6-12(7-11)8-15(18)17-10-13(20-2)9-14(17)16(19)21-3/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 100704929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).