methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H23FN2O4 — CID 138688067

IUPACmethyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)CC(Cc1cc(F)ccc1N)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23FN2O4/c1-16(2,3)23-15(21)19-12(9-14(20)22-4)8-10-7-11(17)5-6-13(10)18/h5-7,12H,8-9,18H2,1-4H3,(H,19,21)
InChIKeySDFIVJDTYVYKRD-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.41
Rot. Bonds5

About methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 138688067) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID138688067
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)CC(Cc1cc(F)ccc1N)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23FN2O4/c1-16(2,3)23-15(21)19-12(9-14(20)22-4)8-10-7-11(17)5-6-13(10)18/h5-7,12H,8-9,18H2,1-4H3,(H,19,21)
InChIKeySDFIVJDTYVYKRD-UHFFFAOYSA-N
XLogP2.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770816
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
CID 58075986
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770764

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 138688067) is methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)CC(Cc1cc(F)ccc1N)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SDFIVJDTYVYKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-16(2,3)23-15(21)19-12(9-14(20)22-4)8-10-7-11(17)5-6-13(10)18/h5-7,12H,8-9,18H2,1-4H3,(H,19,21).
What are the key properties of methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 326.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 138688067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).