4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid

C14H17F2NO4 — CID 66266684

IUPAC4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc(OC(F)F)cc1)C1COCC1C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-17(12-8-20-7-11(12)13(18)19)6-9-2-4-10(5-3-9)21-14(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,18,19)
InChIKeyWOCYXDVWWRFTRZ-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.82
Rot. Bonds6

About 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid

4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66266684) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66266684
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc(OC(F)F)cc1)C1COCC1C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-17(12-8-20-7-11(12)13(18)19)6-9-2-4-10(5-3-9)21-14(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,18,19)
InChIKeyWOCYXDVWWRFTRZ-UHFFFAOYSA-N
XLogP1.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolan-3-ol
CID 126809236
4-[(4-cyclopropylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79977911
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
4-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
CID 66245915
trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
CID 96567808
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid (CID 66266684) is 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1ccc(OC(F)F)cc1)C1COCC1C(=O)O.
What is the InChIKey of 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is WOCYXDVWWRFTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-17(12-8-20-7-11(12)13(18)19)6-9-2-4-10(5-3-9)21-14(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,18,19).
What are the key properties of 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid?
4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66266684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).