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

C17H24FNO4 — CID 107093000

IUPACtert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(F)cc1C(O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24FNO4/c1-17(2,3)23-16(21)19-8-7-11(10-19)15(20)13-9-12(18)5-6-14(13)22-4/h5-6,9,11,15,20H,7-8,10H2,1-4H3
InChIKeyWCSIGEHRCQIBNN-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 107093000) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID107093000
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Nametert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(F)cc1C(O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24FNO4/c1-17(2,3)23-16(21)19-8-7-11(10-19)15(20)13-9-12(18)5-6-14(13)22-4/h5-6,9,11,15,20H,7-8,10H2,1-4H3
InChIKeyWCSIGEHRCQIBNN-UHFFFAOYSA-N
XLogP3.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl 3-(5-fluoro-2-methoxyphenyl)piperazine-1-carboxylate
CID 82308835
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862
tert-butyl (3R,4R)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566651
tert-butyl (3R,4S)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566650
(4,4-difluorocyclohexyl)-(5-fluoro-2-methoxyphenyl)methanol
CID 105122331
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
CID 169066791
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 107093000) is tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is COc1ccc(F)cc1C(O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WCSIGEHRCQIBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO4/c1-17(2,3)23-16(21)19-8-7-11(10-19)15(20)13-9-12(18)5-6-14(13)22-4/h5-6,9,11,15,20H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107093000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).