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

C19H28FNO3 — CID 145138549

IUPACtert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cc1cc(F)ccc1CCCO
InChIInChI=1S/C19H28FNO3/c1-19(2,3)24-18(23)21-10-4-7-17(21)13-15-12-16(20)9-8-14(15)6-5-11-22/h8-9,12,17,22H,4-7,10-11,13H2,1-3H3
InChIKeyDIICZMGOXSNSDT-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.69
Rot. Bonds5

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

tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 145138549) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID145138549
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Nametert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cc1cc(F)ccc1CCCO
InChIInChI=1S/C19H28FNO3/c1-19(2,3)24-18(23)21-10-4-7-17(21)13-15-12-16(20)9-8-14(15)6-5-11-22/h8-9,12,17,22H,4-7,10-11,13H2,1-3H3
InChIKeyDIICZMGOXSNSDT-UHFFFAOYSA-N
XLogP3.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 157344043
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl 2-[2-(5-fluoro-2-propan-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
CID 176701380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 145138549) is tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cc1cc(F)ccc1CCCO.
What is the InChIKey of tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DIICZMGOXSNSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-19(2,3)24-18(23)21-10-4-7-17(21)13-15-12-16(20)9-8-14(15)6-5-11-22/h8-9,12,17,22H,4-7,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145138549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).