tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate

C20H22FNO4 — CID 141140698

IUPACtert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C20H22FNO4/c1-20(2,3)26-18(23)11-15-9-10-16(12-17(15)21)22-19(24)25-13-14-7-5-4-6-8-14/h4-10,12H,11,13H2,1-3H3,(H,22,24)
InChIKeyWRCUEDLEZRCPMP-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate

tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate (PubChem CID 141140698) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate
PubChem CID141140698
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C20H22FNO4/c1-20(2,3)26-18(23)11-15-9-10-16(12-17(15)21)22-19(24)25-13-14-7-5-4-6-8-14/h4-10,12H,11,13H2,1-3H3,(H,22,24)
InChIKeyWRCUEDLEZRCPMP-UHFFFAOYSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
[2-(4-Acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2386868
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
Isopropyl 4-(benzoylamino)benzoate
CID 902558
Methyl 4-(butoxycarbonylamino)benzoate
CID 1640927
2-(4-((Tert-butoxycarbonyl)amino)phenyl)acetic acid
CID 2824993
4-Fluorobenzyl 4-(acetylamino)benzoate
CID 974932
N-[3-(methoxymethyl)phenyl]-3-phenylpropanamide
CID 975985
Ethyl 3-[(butoxycarbonyl)amino]benzoate
CID 1562682
N-(2-fluorophenyl)-2-methoxy-2-phenylacetamide
CID 2897236
N-(3-fluorophenyl)-2-methoxy-2-phenylacetamide
CID 2928691
Methyl 4-{[4-(4-fluorophenyl)-4-oxobutanoyl]amino}benzoate
CID 880428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate (CID 141140698) is tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1F.
What is the InChIKey of tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate?
The InChIKey is WRCUEDLEZRCPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-20(2,3)26-18(23)11-15-9-10-16(12-17(15)21)22-19(24)25-13-14-7-5-4-6-8-14/h4-10,12H,11,13H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate?
tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate has a molecular weight of 359.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetate is sourced from PubChem (CID 141140698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).