methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20FNO4 — CID 118046253

IUPACmethyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(19)17-12(9-13(18)20-4)10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKeyNCCIANMJDWONRL-GFCCVEGCSA-N
MW297.33 g/mol
LogP2.95
Rot. Bonds4

About methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 118046253) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID118046253
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Namemethyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(19)17-12(9-13(18)20-4)10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKeyNCCIANMJDWONRL-GFCCVEGCSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
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
tert-butyl N-[(1S)-1-(4-fluorophenyl)-4-oxohexyl]carbamate
CID 146633642
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 118046253) is methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NCCIANMJDWONRL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,3)21-14(19)17-12(9-13(18)20-4)10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m1/s1.
What are the key properties of methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 297.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 118046253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).