3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate

C12H25FNO5PS — CID 138648791

IUPAC3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
SMILESCC(F)(P)CN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25FNO5PS/c1-11(2,3)19-10(15)14(9-12(4,13)20)7-6-8-18-21(5,16)17/h6-9,20H2,1-5H3
InChIKeyJKVJKBYTMYPZNK-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.15
Rot. Bonds7

About 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate

3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate (PubChem CID 138648791) has the molecular formula C12H25FNO5PS and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
PubChem CID138648791
Molecular FormulaC12H25FNO5PS
Molecular Weight345.37 g/mol
Exact Mass345.12
IUPAC Name3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
SMILESCC(F)(P)CN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25FNO5PS/c1-11(2,3)19-10(15)14(9-12(4,13)20)7-6-8-18-21(5,16)17/h6-9,20H2,1-5H3
InChIKeyJKVJKBYTMYPZNK-UHFFFAOYSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate with MolForge

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Related Compounds

2-[2-Fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate
CID 87645742
3-[(2-Methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate
CID 88888550
tert-Butyl 3-fluoro-3-(((methylsulfonyl)oxy)methyl)azetidine-1-carboxylate
CID 89861661
tert-butyl N-[2-(fluorosulfonyl)ethyl]-N-(3-methoxypropyl)carbamate
CID 165563088
3-(N-t-butoxycarbonyl-N-methylamino)propyl methanesulfonate
CID 19754021
2-[(2-Methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate
CID 58713299
3-((tert-Butoxycarbonyl)(isobutyl)amino)-propyl methanesulfonate
CID 117704515
[(2R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropyl] methanesulfonate
CID 132227183
3-[Ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 138523496
Tert-butyl 3-fluoro-3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;ethane
CID 145651490

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The IUPAC name of 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate (CID 138648791) is 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate.
What is the SMILES notation for 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The canonical SMILES for 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate is CC(F)(P)CN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The InChIKey is JKVJKBYTMYPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FNO5PS/c1-11(2,3)19-10(15)14(9-12(4,13)20)7-6-8-18-21(5,16)17/h6-9,20H2,1-5H3.
What are the key properties of 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate has a molecular weight of 345.37 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate is sourced from PubChem (CID 138648791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).