tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate

C20H24N2O2 — CID 164551558

IUPACtert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccccc1-c1ccncc1
InChIInChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)22-14-6-9-18(22)17-8-5-4-7-16(17)15-10-12-21-13-11-15/h4-5,7-8,10-13,18H,6,9,14H2,1-3H3/t18-/m0/s1
InChIKeyQJXAJWDLBHKERX-SFHVURJKSA-N
MW324.42 g/mol
LogP4.82
Rot. Bonds2

About tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate (PubChem CID 164551558) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
PubChem CID164551558
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Nametert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccccc1-c1ccncc1
InChIInChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)22-14-6-9-18(22)17-8-5-4-7-16(17)15-10-12-21-13-11-15/h4-5,7-8,10-13,18H,6,9,14H2,1-3H3/t18-/m0/s1
InChIKeyQJXAJWDLBHKERX-SFHVURJKSA-N
XLogP4.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
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tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
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tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
CID 164551544
tert-butyl (2R)-2-[2-fluoro-4-(pyridine-2-carbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 102410009
tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane
CID 159447617
tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541661
tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate
CID 23145792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate (CID 164551558) is tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ccccc1-c1ccncc1.
What is the InChIKey of tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is QJXAJWDLBHKERX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)22-14-6-9-18(22)17-8-5-4-7-16(17)15-10-12-21-13-11-15/h4-5,7-8,10-13,18H,6,9,14H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164551558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).