1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid

C14H18FNO3 — CID 115246442

IUPAC1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(F)cc1N(C)CC1(C(=O)O)CCC1
InChIInChI=1S/C14H18FNO3/c1-16(9-14(13(17)18)6-3-7-14)11-8-10(15)4-5-12(11)19-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyWSXAPYCBSGUXQD-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.53
Rot. Bonds5

About 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid

1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115246442) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115246442
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(F)cc1N(C)CC1(C(=O)O)CCC1
InChIInChI=1S/C14H18FNO3/c1-16(9-14(13(17)18)6-3-7-14)11-8-10(15)4-5-12(11)19-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyWSXAPYCBSGUXQD-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline
CID 115249298
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246466
1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 63495824
1-[[(4-fluorophenyl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62270527
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855414
1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242863
(5-fluoro-2-methoxyphenyl)-[1-(methylaminomethyl)cyclobutyl]methanone
CID 116921717
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
1-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120666403
1-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246649
N-(3-fluoro-4-methoxyphenyl)-1-(hydroxymethyl)-N-methylcyclobutane-1-carboxamide
CID 115183989

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid (CID 115246442) is 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid is COc1ccc(F)cc1N(C)CC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WSXAPYCBSGUXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(9-14(13(17)18)6-3-7-14)11-8-10(15)4-5-12(11)19-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid?
1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115246442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).