acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C12H21FNO4P — CID 142195127

IUPACacetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESC#C.CC(F)(P)CN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19FNO4P.C2H2/c1-9(2,3)16-8(15)12(5-7(13)14)6-10(4,11)17;1-2/h5-6,17H2,1-4H3,(H,13,14);1-2H
InChIKeyVTOIXLMJDDRGCL-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.12
Rot. Bonds4

About acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 142195127) has the molecular formula C12H21FNO4P and a molecular weight of 293.27 g/mol. Its IUPAC name is acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Nameacetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID142195127
Molecular FormulaC12H21FNO4P
Molecular Weight293.27 g/mol
Exact Mass293.12
IUPAC Nameacetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESC#C.CC(F)(P)CN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19FNO4P.C2H2/c1-9(2,3)16-8(15)12(5-7(13)14)6-10(4,11)17;1-2/h5-6,17H2,1-4H3,(H,13,14);1-2H
InChIKeyVTOIXLMJDDRGCL-UHFFFAOYSA-N
XLogP2.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 163676087
2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 165350727
2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 10562427
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
2-[ethenyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 18784338
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-[2-cyclopentylideneethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 174388084
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]acetic acid
CID 121439864

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 142195127) is acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is C#C.CC(F)(P)CN(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is VTOIXLMJDDRGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FNO4P.C2H2/c1-9(2,3)16-8(15)12(5-7(13)14)6-10(4,11)17;1-2/h5-6,17H2,1-4H3,(H,13,14);1-2H.
What are the key properties of acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 293.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 142195127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).