tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate

C16H23FN2O3 — CID 104879100

IUPACtert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(O)cc(F)c2)C1
InChIInChI=1S/C16H23FN2O3/c1-16(2,3)22-15(21)19-5-4-13(10-19)18-9-11-6-12(17)8-14(20)7-11/h6-8,13,18,20H,4-5,9-10H2,1-3H3
InChIKeyNAHCUXMAIRXTLH-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 104879100) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate
PubChem CID104879100
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(O)cc(F)c2)C1
InChIInChI=1S/C16H23FN2O3/c1-16(2,3)22-15(21)19-5-4-13(10-19)18-9-11-6-12(17)8-14(20)7-11/h6-8,13,18,20H,4-5,9-10H2,1-3H3
InChIKeyNAHCUXMAIRXTLH-UHFFFAOYSA-N
XLogP2.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
tert-butyl 3-[(2-fluoro-2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 84710216
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate (CID 104879100) is tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2cc(O)cc(F)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is NAHCUXMAIRXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-16(2,3)22-15(21)19-5-4-13(10-19)18-9-11-6-12(17)8-14(20)7-11/h6-8,13,18,20H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 104879100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).