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

C18H26ClFN2O4 — CID 168639142

IUPACtert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NCC(O)CCl)C1
InChIInChI=1S/C18H26ClFN2O4/c1-18(2,3)26-17(24)22-7-6-14(11-22)25-16-5-4-12(20)8-15(16)21-10-13(23)9-19/h4-5,8,13-14,21,23H,6-7,9-11H2,1-3H3
InChIKeyKXHLDJFOOOXZQN-UHFFFAOYSA-N
MW388.87 g/mol
LogP3.23
Rot. Bonds6

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

tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate (PubChem CID 168639142) has the molecular formula C18H26ClFN2O4 and a molecular weight of 388.87 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
PubChem CID168639142
Molecular FormulaC18H26ClFN2O4
Molecular Weight388.87 g/mol
Exact Mass388.16
IUPAC Nametert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NCC(O)CCl)C1
InChIInChI=1S/C18H26ClFN2O4/c1-18(2,3)26-17(24)22-7-6-14(11-22)25-16-5-4-12(20)8-15(16)21-10-13(23)9-19/h4-5,8,13-14,21,23H,6-7,9-11H2,1-3H3
InChIKeyKXHLDJFOOOXZQN-UHFFFAOYSA-N
XLogP3.23
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168595044
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168593612
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 168522404
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate (CID 168639142) is tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NCC(O)CCl)C1.
What is the InChIKey of tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The InChIKey is KXHLDJFOOOXZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O4/c1-18(2,3)26-17(24)22-7-6-14(11-22)25-16-5-4-12(20)8-15(16)21-10-13(23)9-19/h4-5,8,13-14,21,23H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate has a molecular weight of 388.87 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168639142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).