tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)

C29H41F2N3O4 — CID 145434374

IUPACtert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)
SMILESCC[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CNCCc1ccc(F)cc1.O=CNCCc1ccc(F)cc1
InChIInChI=1S/C11H21NO2.2C9H10FNO/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;2*10-9-3-1-8(2-4-9)5-6-11-7-12/h9H,5-8H2,1-4H3;2*1-4,7H,5-6H2,(H,11,12)/t9-;;/m1../s1
InChIKeyVSMXFLAPQCXIFF-KLQYNRQASA-N
MW533.66 g/mol
LogP4.88
Rot. Bonds9

About tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)

tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide) (PubChem CID 145434374) has the molecular formula C29H41F2N3O4 and a molecular weight of 533.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide).

Molecular Properties

Compound Nametert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)
PubChem CID145434374
Molecular FormulaC29H41F2N3O4
Molecular Weight533.66 g/mol
Exact Mass533.31
IUPAC Nametert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)
SMILESCC[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CNCCc1ccc(F)cc1.O=CNCCc1ccc(F)cc1
InChIInChI=1S/C11H21NO2.2C9H10FNO/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;2*10-9-3-1-8(2-4-9)5-6-11-7-12/h9H,5-8H2,1-4H3;2*1-4,7H,5-6H2,(H,11,12)/t9-;;/m1../s1
InChIKeyVSMXFLAPQCXIFF-KLQYNRQASA-N
XLogP4.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)?
The IUPAC name of tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide) (CID 145434374) is tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide).
What is the SMILES notation for tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)?
The canonical SMILES for tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide) is CC[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CNCCc1ccc(F)cc1.O=CNCCc1ccc(F)cc1.
What is the InChIKey of tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)?
The InChIKey is VSMXFLAPQCXIFF-KLQYNRQASA-N. The full InChI is InChI=1S/C11H21NO2.2C9H10FNO/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;2*10-9-3-1-8(2-4-9)5-6-11-7-12/h9H,5-8H2,1-4H3;2*1-4,7H,5-6H2,(H,11,12)/t9-;;/m1../s1.
What are the key properties of tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)?
tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide) has a molecular weight of 533.66 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide) is sourced from PubChem (CID 145434374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).