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

C16H22FNO4 — CID 172558006

IUPACmethyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-16(4,13(19)21-5)10-11-6-8-12(17)9-7-11/h6-9H,10H2,1-5H3,(H,18,20)
InChIKeyBRQYFKWKMOYRFO-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.82
Rot. Bonds4

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

methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 172558006) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID172558006
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Namemethyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-16(4,13(19)21-5)10-11-6-8-12(17)9-7-11/h6-9H,10H2,1-5H3,(H,18,20)
InChIKeyBRQYFKWKMOYRFO-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
Diethyl(acetylamino)(benzyl)propanedioate
CID 245812
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine
CID 7020910
Boc-D-phenylalanine
CID 637610
Boc-L-phenylalanine methyl ester
CID 9882138
Diethyl (acetylamino)(2,6-difluorobenzyl)malonate
CID 2207833
rac-(1R,2S)-1-(((tert-butoxy)carbonyl)amino)-2-phenylcyclopropane-1-carboxylic acid
CID 2734148
3,5-Difluoro-L-phenylalanine, N-BOC protected
CID 2779009
N-Boc-4-iodophenylalanine methylester
CID 10319078
Boc-2,5-difluoro-D-phenylalanine
CID 11335616

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 172558006) is methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(C)(Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BRQYFKWKMOYRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-16(4,13(19)21-5)10-11-6-8-12(17)9-7-11/h6-9H,10H2,1-5H3,(H,18,20).
What are the key properties of methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 311.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 172558006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).