methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate

C16H23FN2O4 — CID 166132770

IUPACmethyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc(CC(=O)OC)c1N
InChIInChI=1S/C16H23FN2O4/c1-6-19(15(21)23-16(2,3)4)12-9-11(17)7-10(14(12)18)8-13(20)22-5/h7,9H,6,8,18H2,1-5H3
InChIKeyASKOLZUTHBBXFT-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate

methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate (PubChem CID 166132770) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate
PubChem CID166132770
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Namemethyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc(CC(=O)OC)c1N
InChIInChI=1S/C16H23FN2O4/c1-6-19(15(21)23-16(2,3)4)12-9-11(17)7-10(14(12)18)8-13(20)22-5/h7,9H,6,8,18H2,1-5H3
InChIKeyASKOLZUTHBBXFT-UHFFFAOYSA-N
XLogP2.88
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate
CID 166132866
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961
tert-butyl N-[2-(aminomethyl)phenyl]-N-ethylcarbamate
CID 70071054
tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate
CID 166132639
tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
CID 140943966
tert-butyl N-ethyl-N-[5-fluoro-2-methyl-3-(1-oxo-2-piperidin-1-ylpropan-2-yl)phenyl]carbamate
CID 166132813
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765197
tert-butyl N-ethyl-N-(3-fluoro-2-oxo-1H-pyridin-4-yl)carbamate
CID 118622440
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765189
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
CID 146885124
tert-butyl N-(6-chloro-4-methyl-3-pyridinyl)-N-ethylcarbamate
CID 165411532
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate?
The IUPAC name of methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate (CID 166132770) is methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate is CCN(C(=O)OC(C)(C)C)c1cc(F)cc(CC(=O)OC)c1N.
What is the InChIKey of methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate?
The InChIKey is ASKOLZUTHBBXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-6-19(15(21)23-16(2,3)4)12-9-11(17)7-10(14(12)18)8-13(20)22-5/h7,9H,6,8,18H2,1-5H3.
What are the key properties of methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate?
methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate has a molecular weight of 326.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate is sourced from PubChem (CID 166132770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).