benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate

C23H29F3N2O3 — CID 91043201

IUPACbenzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate
SMILESCOCCCn1c(C)cc(C(F)(F)F)c1C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H29F3N2O3/c1-17-14-20(23(24,25)26)21(28(17)12-7-13-30-2)19-10-6-11-27(15-19)22(29)31-16-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15-16H2,1-2H3
InChIKeyVDFUSWFASDBTHA-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.37
Rot. Bonds7

About benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate

benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 91043201) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID91043201
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Namebenzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate
SMILESCOCCCn1c(C)cc(C(F)(F)F)c1C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H29F3N2O3/c1-17-14-20(23(24,25)26)21(28(17)12-7-13-30-2)19-10-6-11-27(15-19)22(29)31-16-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15-16H2,1-2H3
InChIKeyVDFUSWFASDBTHA-UHFFFAOYSA-N
XLogP5.37
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
2-methyl-4-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 68884147
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate (CID 91043201) is benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate is COCCCn1c(C)cc(C(F)(F)F)c1C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is VDFUSWFASDBTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-17-14-20(23(24,25)26)21(28(17)12-7-13-30-2)19-10-6-11-27(15-19)22(29)31-16-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15-16H2,1-2H3.
What are the key properties of benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate?
benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 91043201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).