benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate

C25H31NO6 — CID 66916373

IUPACbenzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCOCCCOc1cc(C2NC(C(=O)OCc3ccccc3)CC2C(C)=O)ccc1OC
InChIInChI=1S/C25H31NO6/c1-17(27)20-15-21(25(28)32-16-18-8-5-4-6-9-18)26-24(20)19-10-11-22(30-3)23(14-19)31-13-7-12-29-2/h4-6,8-11,14,20-21,24,26H,7,12-13,15-16H2,1-3H3
InChIKeyOBIXKODQHXZUSW-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.46
Rot. Bonds11

About benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate

benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate (PubChem CID 66916373) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate
PubChem CID66916373
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namebenzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCOCCCOc1cc(C2NC(C(=O)OCc3ccccc3)CC2C(C)=O)ccc1OC
InChIInChI=1S/C25H31NO6/c1-17(27)20-15-21(25(28)32-16-18-8-5-4-6-9-18)26-24(20)19-10-11-22(30-3)23(14-19)31-13-7-12-29-2/h4-6,8-11,14,20-21,24,26H,7,12-13,15-16H2,1-3H3
InChIKeyOBIXKODQHXZUSW-UHFFFAOYSA-N
XLogP3.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5S)-4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 69255755
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
5-methoxy-4-(3-methoxypropoxy)-2-phenylmethoxybenzoyl chloride
CID 146330375
benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 143248641
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
CID 89092969
CID 89092969
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192679
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
benzyl (4S)-4-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576089
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S)-4-phenylmethoxypyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 59272015

Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate (CID 66916373) is benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate is COCCCOc1cc(C2NC(C(=O)OCc3ccccc3)CC2C(C)=O)ccc1OC.
What is the InChIKey of benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is OBIXKODQHXZUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-17(27)20-15-21(25(28)32-16-18-8-5-4-6-9-18)26-24(20)19-10-11-22(30-3)23(14-19)31-13-7-12-29-2/h4-6,8-11,14,20-21,24,26H,7,12-13,15-16H2,1-3H3.
What are the key properties of benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate?
benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetyl-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 66916373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).