tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

C17H24FNO3 — CID 155598499

IUPACtert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(F)cc(CC2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24FNO3/c1-17(2,3)22-16(20)19-7-5-6-14(19)9-12-8-13(18)11-15(10-12)21-4/h8,10-11,14H,5-7,9H2,1-4H3
InChIKeyOXIKIPVMNHWTAW-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 155598499) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID155598499
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(F)cc(CC2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24FNO3/c1-17(2,3)22-16(20)19-7-5-6-14(19)9-12-8-13(18)11-15(10-12)21-4/h8,10-11,14H,5-7,9H2,1-4H3
InChIKeyOXIKIPVMNHWTAW-UHFFFAOYSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-oxazole-5-carboxylic acid
CID 175142002
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
CID 71507489
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 145138549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 155598499) is tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is COc1cc(F)cc(CC2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OXIKIPVMNHWTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-17(2,3)22-16(20)19-7-5-6-14(19)9-12-8-13(18)11-15(10-12)21-4/h8,10-11,14H,5-7,9H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155598499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).