butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate

C20H31F3N2O3 — CID 70223743

IUPACbutyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@@H](c2cc(C(F)(F)F)c(C)n2CCCOC)C1
InChIInChI=1S/C20H31F3N2O3/c1-4-5-12-28-19(26)24-9-6-8-16(14-24)18-13-17(20(21,22)23)15(2)25(18)10-7-11-27-3/h13,16H,4-12,14H2,1-3H3/t16-/m1/s1
InChIKeyCRRHHKMOGYKNEX-MRXNPFEDSA-N
MW404.47 g/mol
LogP4.97
Rot. Bonds8

About butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate

butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 70223743) has the molecular formula C20H31F3N2O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID70223743
Molecular FormulaC20H31F3N2O3
Molecular Weight404.47 g/mol
Exact Mass404.23
IUPAC Namebutyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@@H](c2cc(C(F)(F)F)c(C)n2CCCOC)C1
InChIInChI=1S/C20H31F3N2O3/c1-4-5-12-28-19(26)24-9-6-8-16(14-24)18-13-17(20(21,22)23)15(2)25(18)10-7-11-27-3/h13,16H,4-12,14H2,1-3H3/t16-/m1/s1
InChIKeyCRRHHKMOGYKNEX-MRXNPFEDSA-N
XLogP4.97
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate (CID 70223743) is butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC[C@@H](c2cc(C(F)(F)F)c(C)n2CCCOC)C1.
What is the InChIKey of butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is CRRHHKMOGYKNEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31F3N2O3/c1-4-5-12-28-19(26)24-9-6-8-16(14-24)18-13-17(20(21,22)23)15(2)25(18)10-7-11-27-3/h13,16H,4-12,14H2,1-3H3/t16-/m1/s1.
What are the key properties of butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate?
butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70223743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).