(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C20H26N2O5 — CID 133114687

IUPAC(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2CN(C(=O)C3CCN(C(C)=O)CC3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C20H26N2O5/c1-13(23)21-8-6-14(7-9-21)19(24)22-11-17(18(12-22)20(25)26)15-4-3-5-16(10-15)27-2/h3-5,10,14,17-18H,6-9,11-12H2,1-2H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyKXQJIFLLQLTFPH-MSOLQXFVSA-N
MW374.44 g/mol
LogP1.58
Rot. Bonds4

About (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133114687) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID133114687
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2CN(C(=O)C3CCN(C(C)=O)CC3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C20H26N2O5/c1-13(23)21-8-6-14(7-9-21)19(24)22-11-17(18(12-22)20(25)26)15-4-3-5-16(10-15)27-2/h3-5,10,14,17-18H,6-9,11-12H2,1-2H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyKXQJIFLLQLTFPH-MSOLQXFVSA-N
XLogP1.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961
(3S,4R)-1-[(2R)-2-acetamidopropanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 166323984
(3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133124749
(3R,4R)-4-cyclopropyl-1-[2-(3-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979232
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70709412
(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70736183
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 133114687) is (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@H]2CN(C(=O)C3CCN(C(C)=O)CC3)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KXQJIFLLQLTFPH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13(23)21-8-6-14(7-9-21)19(24)22-11-17(18(12-22)20(25)26)15-4-3-5-16(10-15)27-2/h3-5,10,14,17-18H,6-9,11-12H2,1-2H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133114687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).