methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate

C21H30FNO4 — CID 176657255

IUPACmethyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate
SMILESCOC(=O)C(NC(=O)C(C)(C)C)c1ccc(OCC2(C)CCCC2)cc1F
InChIInChI=1S/C21H30FNO4/c1-20(2,3)19(25)23-17(18(24)26-5)15-9-8-14(12-16(15)22)27-13-21(4)10-6-7-11-21/h8-9,12,17H,6-7,10-11,13H2,1-5H3,(H,23,25)
InChIKeyGACCRLQQXZFMQB-UHFFFAOYSA-N
MW379.47 g/mol
LogP4.16
Rot. Bonds6

About methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate

methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate (PubChem CID 176657255) has the molecular formula C21H30FNO4 and a molecular weight of 379.47 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate
PubChem CID176657255
Molecular FormulaC21H30FNO4
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate
SMILESCOC(=O)C(NC(=O)C(C)(C)C)c1ccc(OCC2(C)CCCC2)cc1F
InChIInChI=1S/C21H30FNO4/c1-20(2,3)19(25)23-17(18(24)26-5)15-9-8-14(12-16(15)22)27-13-21(4)10-6-7-11-21/h8-9,12,17H,6-7,10-11,13H2,1-5H3,(H,23,25)
InChIKeyGACCRLQQXZFMQB-UHFFFAOYSA-N
XLogP4.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate (CID 176657255) is methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate is COC(=O)C(NC(=O)C(C)(C)C)c1ccc(OCC2(C)CCCC2)cc1F.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate?
The InChIKey is GACCRLQQXZFMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO4/c1-20(2,3)19(25)23-17(18(24)26-5)15-9-8-14(12-16(15)22)27-13-21(4)10-6-7-11-21/h8-9,12,17H,6-7,10-11,13H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate?
methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate has a molecular weight of 379.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate is sourced from PubChem (CID 176657255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).