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

C16H21FN2O6 — CID 166132866

IUPACmethyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc(CC(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C16H21FN2O6/c1-6-18(15(21)25-16(2,3)4)12-9-11(17)7-10(8-13(20)24-5)14(12)19(22)23/h7,9H,6,8H2,1-5H3
InChIKeyZCZHXBVTZSVHAM-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.21
Rot. Bonds5

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

methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate (PubChem CID 166132866) has the molecular formula C16H21FN2O6 and a molecular weight of 356.35 g/mol. Its IUPAC name is methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate
PubChem CID166132866
Molecular FormulaC16H21FN2O6
Molecular Weight356.35 g/mol
Exact Mass356.14
IUPAC Namemethyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc(CC(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C16H21FN2O6/c1-6-18(15(21)25-16(2,3)4)12-9-11(17)7-10(8-13(20)24-5)14(12)19(22)23/h7,9H,6,8H2,1-5H3
InChIKeyZCZHXBVTZSVHAM-UHFFFAOYSA-N
XLogP3.21
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate
CID 166132770
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate
CID 166132639
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
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-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
CID 140943966
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate?
The IUPAC name of methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate (CID 166132866) is methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate is CCN(C(=O)OC(C)(C)C)c1cc(F)cc(CC(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate?
The InChIKey is ZCZHXBVTZSVHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O6/c1-6-18(15(21)25-16(2,3)4)12-9-11(17)7-10(8-13(20)24-5)14(12)19(22)23/h7,9H,6,8H2,1-5H3.
What are the key properties of methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate?
methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate has a molecular weight of 356.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate is sourced from PubChem (CID 166132866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).