tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate

C18H24ClFN2O4 — CID 155069109

IUPACtert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)22-7-6-12(10-22)9-21-16(23)11-25-13-4-5-14(19)15(20)8-13/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,23)
InChIKeyVTWSUBQUMIFLHJ-UHFFFAOYSA-N
MW386.85 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 155069109) has the molecular formula C18H24ClFN2O4 and a molecular weight of 386.85 g/mol. Its IUPAC name is tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID155069109
Molecular FormulaC18H24ClFN2O4
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC Nametert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)22-7-6-12(10-22)9-21-16(23)11-25-13-4-5-14(19)15(20)8-13/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,23)
InChIKeyVTWSUBQUMIFLHJ-UHFFFAOYSA-N
XLogP3.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[[1-[2-(4-chloro-3-fluorophenoxy)acetyl]pyrrolidin-3-yl]methyl]acetamide
CID 155069111
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
N-[(3-aminocyclopentyl)methyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 154693316
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate);2-(4-chloro-3-fluorophenoxy)acetic acid;1-(4-chloro-3-fluorophenoxy)-4-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]butan-2-one;2-[(4-chloro-3-fluorophenoxy)methyl]oxirane;bis(2-(4-chloro-3-fluorophenoxy)-N-(pyrrolidin-3-ylmethyl)acetamide);bis(2,2,2-trifluoroacetic acid)
CID 157470663
tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate (CID 155069109) is tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)COc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VTWSUBQUMIFLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)22-7-6-12(10-22)9-21-16(23)11-25-13-4-5-14(19)15(20)8-13/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 386.85 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155069109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).