[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate

C15H20ClFN2O4 — CID 175195941

IUPAC[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
SMILESNC(=O)OCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H20ClFN2O4/c16-13-2-1-12(5-14(13)17)22-9-11(20)7-19-4-3-10(6-19)8-23-15(18)21/h1-2,5,10-11,20H,3-4,6-9H2,(H2,18,21)
InChIKeyXMGMLMLNUACQBQ-UHFFFAOYSA-N
MW346.79 g/mol
LogP1.64
Rot. Bonds7

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

[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate (PubChem CID 175195941) has the molecular formula C15H20ClFN2O4 and a molecular weight of 346.79 g/mol. Its IUPAC name is [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate.

Molecular Properties

Compound Name[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
PubChem CID175195941
Molecular FormulaC15H20ClFN2O4
Molecular Weight346.79 g/mol
Exact Mass346.11
IUPAC Name[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
SMILESNC(=O)OCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H20ClFN2O4/c16-13-2-1-12(5-14(13)17)22-9-11(20)7-19-4-3-10(6-19)8-23-15(18)21/h1-2,5,10-11,20H,3-4,6-9H2,(H2,18,21)
InChIKeyXMGMLMLNUACQBQ-UHFFFAOYSA-N
XLogP1.64
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.64
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]pyrrolidin-3-yl]carbamate
CID 155076375
1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
CID 146458065
1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
CID 159854450
[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl carbamate
CID 175222959
2-(4-chloro-3-fluorophenoxy)-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 146457928
1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 142125033
[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
CID 175222275
1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041982
5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
CID 163457714

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate?
The IUPAC name of [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate (CID 175195941) is [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate.
What is the SMILES notation for [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate?
The canonical SMILES for [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate is NC(=O)OCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate?
The InChIKey is XMGMLMLNUACQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O4/c16-13-2-1-12(5-14(13)17)22-9-11(20)7-19-4-3-10(6-19)8-23-15(18)21/h1-2,5,10-11,20H,3-4,6-9H2,(H2,18,21).
What are the key properties of [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate?
[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate has a molecular weight of 346.79 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate is sourced from PubChem (CID 175195941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).