methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate

C14H17F2NO3 — CID 95175743

IUPACmethyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate
SMILESCOC(=O)CCN1CCO[C@@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2NO3/c1-19-14(18)4-5-17-6-7-20-13(9-17)10-2-3-11(15)12(16)8-10/h2-3,8,13H,4-7,9H2,1H3/t13-/m1/s1
InChIKeyZHRKRGPQWZENMX-CYBMUJFWSA-N
MW285.29 g/mol
LogP1.90
Rot. Bonds4

About methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate

methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate (PubChem CID 95175743) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate
PubChem CID95175743
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate
SMILESCOC(=O)CCN1CCO[C@@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2NO3/c1-19-14(18)4-5-17-6-7-20-13(9-17)10-2-3-11(15)12(16)8-10/h2-3,8,13H,4-7,9H2,1H3/t13-/m1/s1
InChIKeyZHRKRGPQWZENMX-CYBMUJFWSA-N
XLogP1.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate
CID 124889856
2-[2-[2-(3,4-difluorophenyl)morpholin-4-yl]ethoxy]ethanol
CID 111432790
methyl 5-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pentanoate
CID 56871644
(2S)-2-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 95178272
methyl 2-[(2S)-2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]acetate
CID 95558883
N-tert-butyl-3-[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]propanamide
CID 95175762
3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 122065502
(2R)-2-(3,4-difluorophenyl)-4-[(2S)-2-[(2S)-3-[(2R)-2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]morpholine
CID 142767961
ethyl 5-[2-(4-fluorophenyl)morpholin-4-yl]pentanoate
CID 56875309
3-[2-(4-fluorophenyl)morpholin-4-yl]-N-(2-methoxyphenyl)propanamide
CID 43065717
3,4-difluoro-N-[2-[(2R)-2-phenylmorpholin-4-yl]ethyl]benzamide
CID 51866429
1-cyclohexyloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959087

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate (CID 95175743) is methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate is COC(=O)CCN1CCO[C@@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate?
The InChIKey is ZHRKRGPQWZENMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-19-14(18)4-5-17-6-7-20-13(9-17)10-2-3-11(15)12(16)8-10/h2-3,8,13H,4-7,9H2,1H3/t13-/m1/s1.
What are the key properties of methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate?
methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate has a molecular weight of 285.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate is sourced from PubChem (CID 95175743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).