methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H18FNO4 — CID 90119449

IUPACmethyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C14H18FNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-7-5-6-8-10(9)15/h5-8,11H,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyCPDWSKQFACMSGJ-NSHDSACASA-N
MW283.30 g/mol
LogP2.56
Rot. Bonds3

About methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 90119449) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID90119449
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Namemethyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C14H18FNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-7-5-6-8-10(9)15/h5-8,11H,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyCPDWSKQFACMSGJ-NSHDSACASA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76508461
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
tert-butyl N-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-(2-fluorophenyl)methyl]carbamate
CID 144942779

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 90119449) is methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is CPDWSKQFACMSGJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-7-5-6-8-10(9)15/h5-8,11H,1-4H3,(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 283.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 90119449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).