acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid

C11H18FNO7 — CID 118383865

IUPACacetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
SMILESCC(=O)F.CCCCOC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO6.C2H3FO/c1-2-3-4-16-9(15)10-6(8(13)14)5-7(11)12;1-2(3)4/h6H,2-5H2,1H3,(H,10,15)(H,11,12)(H,13,14);1H3/t6-;/m0./s1
InChIKeyTYVMRTJADZMWJM-RGMNGODLSA-N
MW295.26 g/mol
LogP0.94
Rot. Bonds7

About acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid

acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid (PubChem CID 118383865) has the molecular formula C11H18FNO7 and a molecular weight of 295.26 g/mol. Its IUPAC name is acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid.

Molecular Properties

Compound Nameacetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
PubChem CID118383865
Molecular FormulaC11H18FNO7
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Nameacetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
SMILESCC(=O)F.CCCCOC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO6.C2H3FO/c1-2-3-4-16-9(15)10-6(8(13)14)5-7(11)12;1-2(3)4/h6H,2-5H2,1H3,(H,10,15)(H,11,12)(H,13,14);1H3/t6-;/m0./s1
InChIKeyTYVMRTJADZMWJM-RGMNGODLSA-N
XLogP0.94
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(propoxycarbonylamino)butanedioic acid
CID 142164460
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
3-(butoxycarbonylamino)-2-methylpropanoic acid
CID 87548601
(2R)-3-hydroxy-2-(propoxycarbonylamino)propanoic acid
CID 88909691
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
butyl N-(1-aminoethyl)carbamate
CID 87930052
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494

Frequently Asked Questions

What is the IUPAC name of acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid?
The IUPAC name of acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid (CID 118383865) is acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid.
What is the SMILES notation for acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid?
The canonical SMILES for acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid is CC(=O)F.CCCCOC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid?
The InChIKey is TYVMRTJADZMWJM-RGMNGODLSA-N. The full InChI is InChI=1S/C9H15NO6.C2H3FO/c1-2-3-4-16-9(15)10-6(8(13)14)5-7(11)12;1-2(3)4/h6H,2-5H2,1H3,(H,10,15)(H,11,12)(H,13,14);1H3/t6-;/m0./s1.
What are the key properties of acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid?
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid has a molecular weight of 295.26 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid is sourced from PubChem (CID 118383865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).