(2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid

C18H25NO6 — CID 69255755

IUPAC(2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid
SMILESCOCCCOc1cc([C@H]2N[C@@H](C(=O)O)C[C@H]2C(C)=O)ccc1OC
InChIInChI=1S/C18H25NO6/c1-11(20)13-10-14(18(21)22)19-17(13)12-5-6-15(24-3)16(9-12)25-8-4-7-23-2/h5-6,9,13-14,17,19H,4,7-8,10H2,1-3H3,(H,21,22)/t13-,14+,17+/m0/s1
InChIKeyVWABTRZTKMUFJX-JJRVBVJISA-N
MW351.40 g/mol
LogP1.80
Rot. Bonds9

About (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid

(2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 69255755) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID69255755
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid
SMILESCOCCCOc1cc([C@H]2N[C@@H](C(=O)O)C[C@H]2C(C)=O)ccc1OC
InChIInChI=1S/C18H25NO6/c1-11(20)13-10-14(18(21)22)19-17(13)12-5-6-15(24-3)16(9-12)25-8-4-7-23-2/h5-6,9,13-14,17,19H,4,7-8,10H2,1-3H3,(H,21,22)/t13-,14+,17+/m0/s1
InChIKeyVWABTRZTKMUFJX-JJRVBVJISA-N
XLogP1.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate
CID 66916373
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
CID 147794030
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
(2S,4S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-4-[(2S,4S)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-propan-2-ylpyrrolidin-2-yl]-2-propan-2-ylbutanamide
CID 66690880
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one
CID 126508556
(4S,6R)-4-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908247
5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70954305
3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one
CID 121301650
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid (CID 69255755) is (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid is COCCCOc1cc([C@H]2N[C@@H](C(=O)O)C[C@H]2C(C)=O)ccc1OC.
What is the InChIKey of (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VWABTRZTKMUFJX-JJRVBVJISA-N. The full InChI is InChI=1S/C18H25NO6/c1-11(20)13-10-14(18(21)22)19-17(13)12-5-6-15(24-3)16(9-12)25-8-4-7-23-2/h5-6,9,13-14,17,19H,4,7-8,10H2,1-3H3,(H,21,22)/t13-,14+,17+/m0/s1.
What are the key properties of (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid?
(2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69255755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).