tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate

C15H19ClFNO4 — CID 131733492

IUPACtert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](Oc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H19ClFNO4/c1-15(2,3)22-14(20)18-7-12(19)13(8-18)21-9-4-5-10(16)11(17)6-9/h4-6,12-13,19H,7-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyIJTNQOZMEOCFMY-QWHCGFSZSA-N
MW331.77 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 131733492) has the molecular formula C15H19ClFNO4 and a molecular weight of 331.77 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID131733492
Molecular FormulaC15H19ClFNO4
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Nametert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](Oc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H19ClFNO4/c1-15(2,3)22-14(20)18-7-12(19)13(8-18)21-9-4-5-10(16)11(17)6-9/h4-6,12-13,19H,7-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyIJTNQOZMEOCFMY-QWHCGFSZSA-N
XLogP2.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
(3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol
CID 86705583
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 46199133
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 175661853
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 155069109
trans-(1R,2R)-2-(4-chloro-3-fluorophenoxy)cyclohexan-1-ol
CID 102732681
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate (CID 131733492) is tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](Oc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IJTNQOZMEOCFMY-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19ClFNO4/c1-15(2,3)22-14(20)18-7-12(19)13(8-18)21-9-4-5-10(16)11(17)6-9/h4-6,12-13,19H,7-8H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 331.77 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 131733492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).