methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate

C9H8F3NO5 — CID 3751835

IUPACmethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)(NC(=O)c1ccco1)C(F)(F)F
InChIInChI=1S/C9H8F3NO5/c1-17-7(15)8(16,9(10,11)12)13-6(14)5-3-2-4-18-5/h2-4,16H,1H3,(H,13,14)
InChIKeyINVLDUQKLFUXBX-UHFFFAOYSA-N
MW267.16 g/mol
LogP0.43
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate

methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate (PubChem CID 3751835) has the molecular formula C9H8F3NO5 and a molecular weight of 267.16 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate
PubChem CID3751835
Molecular FormulaC9H8F3NO5
Molecular Weight267.16 g/mol
Exact Mass267.04
IUPAC Namemethyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)(NC(=O)c1ccco1)C(F)(F)F
InChIInChI=1S/C9H8F3NO5/c1-17-7(15)8(16,9(10,11)12)13-6(14)5-3-2-4-18-5/h2-4,16H,1H3,(H,13,14)
InChIKeyINVLDUQKLFUXBX-UHFFFAOYSA-N
XLogP0.43
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-carboxamide
CID 21204899
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
CID 3580849
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 3708601
(furan-2-carbonylamino) 2,2,2-trifluoroacetate
CID 141040971
methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
CID 3746517
methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 21204889
N-(4,4,4-trifluoro-3,3-dimethylbutyl)furan-2-carboxamide
CID 122159869
methyl N-(furan-2-carbonylamino)carbamate
CID 909545
N-(2,2,2-trichloro-1-methoxyethyl)furan-2-carboxamide
CID 3090290
[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
CID 7035232
N-(2-hydroxy-2-methylpropanoyl)furan-2-carboxamide
CID 174420359

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate (CID 3751835) is methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate is COC(=O)C(O)(NC(=O)c1ccco1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate?
The InChIKey is INVLDUQKLFUXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO5/c1-17-7(15)8(16,9(10,11)12)13-6(14)5-3-2-4-18-5/h2-4,16H,1H3,(H,13,14).
What are the key properties of methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate?
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate has a molecular weight of 267.16 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate is sourced from PubChem (CID 3751835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).