tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate

C18H26ClFN2O4 — CID 155076375

IUPACtert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H26ClFN2O4/c1-18(2,3)26-17(24)21-12-6-7-22(9-12)10-13(23)11-25-14-4-5-15(19)16(20)8-14/h4-5,8,12-13,23H,6-7,9-11H2,1-3H3,(H,21,24)
InChIKeyJEBKDCYNZYGDBW-UHFFFAOYSA-N
MW388.87 g/mol
LogP2.82
Rot. Bonds6

About tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate (PubChem CID 155076375) has the molecular formula C18H26ClFN2O4 and a molecular weight of 388.87 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
PubChem CID155076375
Molecular FormulaC18H26ClFN2O4
Molecular Weight388.87 g/mol
Exact Mass388.16
IUPAC Nametert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H26ClFN2O4/c1-18(2,3)26-17(24)21-12-6-7-22(9-12)10-13(23)11-25-14-4-5-15(19)16(20)8-14/h4-5,8,12-13,23H,6-7,9-11H2,1-3H3,(H,21,24)
InChIKeyJEBKDCYNZYGDBW-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
CID 146506041
tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
CID 155076412
[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
CID 175195941
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
CID 146458065
tert-butyl N-[1-(2-methylpropyl)pyrrolidin-3-yl]carbamate
CID 75993976
tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 111487928
tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate
CID 157442756
2-(4-chloro-3-fluorophenoxy)-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 146457928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate (CID 155076375) is tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate?
The InChIKey is JEBKDCYNZYGDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O4/c1-18(2,3)26-17(24)21-12-6-7-22(9-12)10-13(23)11-25-14-4-5-15(19)16(20)8-14/h4-5,8,12-13,23H,6-7,9-11H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate has a molecular weight of 388.87 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 155076375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).