2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C10H18FNO4 — CID 105495939

IUPAC2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(CC(CF)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18FNO4/c1-10(2,3)16-9(15)12(4)6-7(5-11)8(13)14/h7H,5-6H2,1-4H3,(H,13,14)
InChIKeyXSYPINLTRDWDCH-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.52
Rot. Bonds4

About 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 105495939) has the molecular formula C10H18FNO4 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID105495939
Molecular FormulaC10H18FNO4
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(CC(CF)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18FNO4/c1-10(2,3)16-9(15)12(4)6-7(5-11)8(13)14/h7H,5-6H2,1-4H3,(H,13,14)
InChIKeyXSYPINLTRDWDCH-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-[2-(fluoromethyl)-3-oxopropyl]-N-methylcarbamate
CID 105473883
2-[(4-chlorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118142927
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717
tert-butyl N-(2-amino-3,3-difluoropropyl)-N-methylcarbamate
CID 105481712
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate
CID 167740963
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 105495939) is 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(CC(CF)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is XSYPINLTRDWDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO4/c1-10(2,3)16-9(15)12(4)6-7(5-11)8(13)14/h7H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 235.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 105495939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).