ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate

C20H30FNO4 — CID 144575126

IUPACethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate
SMILESCC.COC(=O)c1cc(F)c(N(C(=O)C(C)(C)C)C2CCC2)c(OC)c1
InChIInChI=1S/C18H24FNO4.C2H6/c1-18(2,3)17(22)20(12-7-6-8-12)15-13(19)9-11(16(21)24-5)10-14(15)23-4;1-2/h9-10,12H,6-8H2,1-5H3;1-2H3
InChIKeySFTITHJFAKJMGS-UHFFFAOYSA-N
MW367.46 g/mol
LogP4.58
Rot. Bonds4

About ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate

ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate (PubChem CID 144575126) has the molecular formula C20H30FNO4 and a molecular weight of 367.46 g/mol. Its IUPAC name is ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate
PubChem CID144575126
Molecular FormulaC20H30FNO4
Molecular Weight367.46 g/mol
Exact Mass367.22
IUPAC Nameethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate
SMILESCC.COC(=O)c1cc(F)c(N(C(=O)C(C)(C)C)C2CCC2)c(OC)c1
InChIInChI=1S/C18H24FNO4.C2H6/c1-18(2,3)17(22)20(12-7-6-8-12)15-13(19)9-11(16(21)24-5)10-14(15)23-4;1-2/h9-10,12H,6-8H2,1-5H3;1-2H3
InChIKeySFTITHJFAKJMGS-UHFFFAOYSA-N
XLogP4.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid
CID 123888018
methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-methoxy-5-methylbenzoate
CID 123897670
N-(4-bromo-2-fluoro-6-methoxyphenyl)-N-cyclobutyl-2,2-dimethylpropanamide
CID 123337325
N-[2-chloro-4-[(4-chlorophenyl)sulfonylmethyl]-6-methoxyphenyl]-N-cyclopropyl-2,2-dimethylpropanamide
CID 123533987
ethane;methyl 2-cyclopentyloxy-6-fluoro-4-prop-1-en-2-ylbenzoate
CID 171653604
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
N-cyclopentyl-N-ethyl-3-fluoro-4-methoxybenzamide
CID 86926983
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate
CID 123475225
methyl 4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoate
CID 10447980
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate
CID 75437429

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate?
The IUPAC name of ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate (CID 144575126) is ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate.
What is the SMILES notation for ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate?
The canonical SMILES for ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate is CC.COC(=O)c1cc(F)c(N(C(=O)C(C)(C)C)C2CCC2)c(OC)c1.
What is the InChIKey of ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate?
The InChIKey is SFTITHJFAKJMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4.C2H6/c1-18(2,3)17(22)20(12-7-6-8-12)15-13(19)9-11(16(21)24-5)10-14(15)23-4;1-2/h9-10,12H,6-8H2,1-5H3;1-2H3.
What are the key properties of ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate?
ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate has a molecular weight of 367.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoate is sourced from PubChem (CID 144575126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).