(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H24FNO5 — CID 8948709

IUPAC(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(F)cc1COC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-9-5-6-15(20)23-11-12-10-13(18)7-8-14(12)22-4/h7-8,10H,5-6,9,11H2,1-4H3,(H,19,21)
InChIKeyFBAHXDGIYUHFIE-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.18
Rot. Bonds7

About (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8948709) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8948709
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(F)cc1COC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-9-5-6-15(20)23-11-12-10-13(18)7-8-14(12)22-4/h7-8,10H,5-6,9,11H2,1-4H3,(H,19,21)
InChIKeyFBAHXDGIYUHFIE-UHFFFAOYSA-N
XLogP3.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
(5-fluoro-2-methoxyphenyl)methyl 3-aminopropanoate
CID 94260078
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947128
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 58777640
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773
(5-acetyl-2-methoxyphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860206
(5-fluoro-2-methoxyphenyl)methyl 2-phenylacetate
CID 55319464
bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate
CID 9010730

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8948709) is (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1ccc(F)cc1COC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is FBAHXDGIYUHFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-9-5-6-15(20)23-11-12-10-13(18)7-8-14(12)22-4/h7-8,10H,5-6,9,11H2,1-4H3,(H,19,21).
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 341.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8948709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).