methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate

C18H22FNO4 — CID 118186598

IUPACmethyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN2Cc3ccc(CO)c(F)c3C2=O)CC1
InChIInChI=1S/C18H22FNO4/c1-24-18(23)12-4-2-11(3-5-12)8-20-9-13-6-7-14(10-21)16(19)15(13)17(20)22/h6-7,11-12,21H,2-5,8-10H2,1H3
InChIKeySNJKBWBCRLGWOU-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.25
Rot. Bonds4

About methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate

methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 118186598) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
PubChem CID118186598
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Namemethyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN2Cc3ccc(CO)c(F)c3C2=O)CC1
InChIInChI=1S/C18H22FNO4/c1-24-18(23)12-4-2-11(3-5-12)8-20-9-13-6-7-14(10-21)16(19)15(13)17(20)22/h6-7,11-12,21H,2-5,8-10H2,1H3
InChIKeySNJKBWBCRLGWOU-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[(4-fluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118186601
2-[(4-acetylcyclohexyl)methyl]-6-butoxy-7-fluoro-3H-isoindol-1-one
CID 118189423
methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
CID 118186535
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
methyl 4-[2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)ethynyl]cyclohexane-1-carboxylate
CID 123927760
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
CID 129014279
(2S)-2-acetamido-3-[3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethoxy]phenoxy]propanoic acid
CID 118161050
methyl 1-[(4-oxocyclohexyl)methyl]piperidine-4-carboxylate
CID 169226173
4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
CID 118186628
5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
CID 118186631
methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate
CID 172581582

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate (CID 118186598) is methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CN2Cc3ccc(CO)c(F)c3C2=O)CC1.
What is the InChIKey of methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is SNJKBWBCRLGWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-24-18(23)12-4-2-11(3-5-12)8-20-9-13-6-7-14(10-21)16(19)15(13)17(20)22/h6-7,11-12,21H,2-5,8-10H2,1H3.
What are the key properties of methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate?
methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118186598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).