methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate

C25H24FNO2 — CID 135012665

IUPACmethyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24FNO2/c1-29-24(28)23-17-22(26)18-27(23)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22-,23-/m0/s1
InChIKeyRPZXWANCLLJYBI-GOTSBHOMSA-N
MW389.47 g/mol
LogP4.56
Rot. Bonds5

About methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate (PubChem CID 135012665) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate
PubChem CID135012665
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Namemethyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24FNO2/c1-29-24(28)23-17-22(26)18-27(23)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22-,23-/m0/s1
InChIKeyRPZXWANCLLJYBI-GOTSBHOMSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
Methyl 1-tritylaziridine-2-carboxylate
CID 291744
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
3-Trityl-1,3-oxazolidin-5-one
CID 7107390
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177
(S)-Methyl 1-tritylaziridine-2-carboxylate
CID 11142453
N-Benzyl-D-proline ethyl ester
CID 688176
methyl (2R)-1-(triphenylmethyl)aziridine-2-carboxylate
CID 10925956
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161
methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate
CID 14630708

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate (CID 135012665) is methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](F)CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate?
The InChIKey is RPZXWANCLLJYBI-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H24FNO2/c1-29-24(28)23-17-22(26)18-27(23)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22-,23-/m0/s1.
What are the key properties of methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate is sourced from PubChem (CID 135012665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).