ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

C16H22FNO4 — CID 70819069

IUPACethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(C(CF)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22FNO4/c1-5-21-14(19)12-8-6-11(7-9-12)13(10-17)18-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,18,20)
InChIKeyBOSVFTORDRLLSL-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 70819069) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID70819069
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Nameethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(C(CF)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22FNO4/c1-5-21-14(19)12-8-6-11(7-9-12)13(10-17)18-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,18,20)
InChIKeyBOSVFTORDRLLSL-UHFFFAOYSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
CID 1479997
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
SZX 0722-carboxylic acid
CID 139594704
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 891620
cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57398338
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459580
methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate
CID 5461310
methyl 4-[(E)-1-(2-methylpropoxycarbonylamino)-2-propylhex-2-enyl]benzoate
CID 5771847
Methyl 4-{2-cyano-2-[(1-phenylethyl)carbamoyl]eth-1-en-1-yl}benzoate
CID 6022215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 70819069) is ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is CCOC(=O)c1ccc(C(CF)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is BOSVFTORDRLLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-5-21-14(19)12-8-6-11(7-9-12)13(10-17)18-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,18,20).
What are the key properties of ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate has a molecular weight of 311.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 70819069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).