3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid

C12H20FNO5 — CID 90157832

IUPAC3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC1CN(C(=O)O)C(COC2CCCCO2)C1F
InChIInChI=1S/C12H20FNO5/c1-17-9-6-14(12(15)16)8(11(9)13)7-19-10-4-2-3-5-18-10/h8-11H,2-7H2,1H3,(H,15,16)
InChIKeySRMWIZUPLJEJOR-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.24
Rot. Bonds4

About 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid

3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 90157832) has the molecular formula C12H20FNO5 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID90157832
Molecular FormulaC12H20FNO5
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC1CN(C(=O)O)C(COC2CCCCO2)C1F
InChIInChI=1S/C12H20FNO5/c1-17-9-6-14(12(15)16)8(11(9)13)7-19-10-4-2-3-5-18-10/h8-11H,2-7H2,1H3,(H,15,16)
InChIKeySRMWIZUPLJEJOR-UHFFFAOYSA-N
XLogP1.24
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670631
(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 67212661
(5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one
CID 155796944
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
2,2,4-trimethyl-4-(oxan-2-yloxy)pentanoic acid
CID 167254183
(2S)-2-[[(2R)-oxiran-2-yl]methoxy]oxane
CID 92982921
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
CID 61369469
2-methoxyoxepane
CID 24974084
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid (CID 90157832) is 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid is COC1CN(C(=O)O)C(COC2CCCCO2)C1F.
What is the InChIKey of 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is SRMWIZUPLJEJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO5/c1-17-9-6-14(12(15)16)8(11(9)13)7-19-10-4-2-3-5-18-10/h8-11H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid?
3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 277.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90157832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).