methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H24FNO5 — CID 89407762

IUPACmethyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)c1cccc(OCCF)c1
InChIInChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-14(11-15(20)22-4)12-6-5-7-13(10-12)23-9-8-18/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21)
InChIKeyKUWUYQJICGEYTF-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.16
Rot. Bonds7

About methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 89407762) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID89407762
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Namemethyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)c1cccc(OCCF)c1
InChIInChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-14(11-15(20)22-4)12-6-5-7-13(10-12)23-9-8-18/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21)
InChIKeyKUWUYQJICGEYTF-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 71609471
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
methyl 3-(methylamino)-3-(3-propoxyphenyl)propanoate
CID 65235295
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane
CID 159712544
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
CID 164593056
methyl 3-(ethylamino)-3-(3-propoxyphenyl)propanoate
CID 65234778

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 89407762) is methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)CC(NC(=O)OC(C)(C)C)c1cccc(OCCF)c1.
What is the InChIKey of methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KUWUYQJICGEYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5/c1-17(2,3)24-16(21)19-14(11-15(20)22-4)12-6-5-7-13(10-12)23-9-8-18/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21).
What are the key properties of methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 341.38 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 89407762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).