tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C23H31FN2O4 — CID 178043304

IUPACtert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(F)(Cc2cccc(C#N)c2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31FN2O4/c1-21(2,3)29-19(27)23(24,13-16-8-7-9-17(12-16)14-25)18-10-11-26(15-18)20(28)30-22(4,5)6/h7-9,12,18H,10-11,13,15H2,1-6H3/t18-,23?/m0/s1
InChIKeyQGKNRJCJQNQYNV-XNUZUHMRSA-N
MW418.51 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 178043304) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
PubChem CID178043304
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Nametert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(F)(Cc2cccc(C#N)c2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31FN2O4/c1-21(2,3)29-19(27)23(24,13-16-8-7-9-17(12-16)14-25)18-10-11-26(15-18)20(28)30-22(4,5)6/h7-9,12,18H,10-11,13,15H2,1-6H3/t18-,23?/m0/s1
InChIKeyQGKNRJCJQNQYNV-XNUZUHMRSA-N
XLogP4.41
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 130263932
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114
tert-butyl 4-[[1-[(3-cyanophenyl)methyl]-2-sulfanylidene-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 56639743
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate
CID 121422691
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
CID 145270458
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 178043304) is tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(F)(Cc2cccc(C#N)c2)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is QGKNRJCJQNQYNV-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-21(2,3)29-19(27)23(24,13-16-8-7-9-17(12-16)14-25)18-10-11-26(15-18)20(28)30-22(4,5)6/h7-9,12,18H,10-11,13,15H2,1-6H3/t18-,23?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178043304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).