[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid

C13H18FNO4 — CID 174774363

IUPAC[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid
SMILESCCC(OCOC)C(NC(=O)O)c1ccccc1F
InChIInChI=1S/C13H18FNO4/c1-3-11(19-8-18-2)12(15-13(16)17)9-6-4-5-7-10(9)14/h4-7,11-12,15H,3,8H2,1-2H3,(H,16,17)
InChIKeyBWRPAJVDONPTLY-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.53
Rot. Bonds7

About [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid

[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid (PubChem CID 174774363) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid
PubChem CID174774363
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid
SMILESCCC(OCOC)C(NC(=O)O)c1ccccc1F
InChIInChI=1S/C13H18FNO4/c1-3-11(19-8-18-2)12(15-13(16)17)9-6-4-5-7-10(9)14/h4-7,11-12,15H,3,8H2,1-2H3,(H,16,17)
InChIKeyBWRPAJVDONPTLY-UHFFFAOYSA-N
XLogP2.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959735
ethyl 2-[1-(2-fluorophenyl)ethylamino]-2-oxoacetate
CID 54964438
1-cyclopropyl-2-(2-fluorophenyl)-2-(methoxymethoxy)ethanone
CID 71488457
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butanoic acid
CID 81380426
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate
CID 158510765
(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid
CID 101020538
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
methyl 2-(2-fluorophenyl)-3-hydroxypropanoate
CID 117244488
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
2-ethoxy-1-(2-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 116721271

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid?
The IUPAC name of [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid (CID 174774363) is [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid.
What is the SMILES notation for [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid?
The canonical SMILES for [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid is CCC(OCOC)C(NC(=O)O)c1ccccc1F.
What is the InChIKey of [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid?
The InChIKey is BWRPAJVDONPTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-3-11(19-8-18-2)12(15-13(16)17)9-6-4-5-7-10(9)14/h4-7,11-12,15H,3,8H2,1-2H3,(H,16,17).
What are the key properties of [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid?
[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid has a molecular weight of 271.29 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid is sourced from PubChem (CID 174774363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).