tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C16H21ClFNO3 — CID 76821897

IUPACtert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-8-4-5-13(19)14(20)10-6-7-11(17)12(18)9-10/h6-7,9,13-14,20H,4-5,8H2,1-3H3
InChIKeyNXNZHNLQTZGTOW-UHFFFAOYSA-N
MW329.80 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 76821897) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID76821897
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-8-4-5-13(19)14(20)10-6-7-11(17)12(18)9-10/h6-7,9,13-14,20H,4-5,8H2,1-3H3
InChIKeyNXNZHNLQTZGTOW-UHFFFAOYSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate
CID 142038936
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 103554175
tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590
tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 107128657
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 86696677
tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134297889
tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate
CID 58581129
tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 76821897) is tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is NXNZHNLQTZGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-8-4-5-13(19)14(20)10-6-7-11(17)12(18)9-10/h6-7,9,13-14,20H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76821897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).