1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid

C14H27FNO7P — CID 22178352

IUPAC1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid
SMILESCCOC(C)(OCC)P(=O)(O)C(F)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H27FNO7P/c1-7-21-14(6,22-8-2)24(19,20)11(15)10(17)9-16-12(18)23-13(3,4)5/h11H,7-9H2,1-6H3,(H,16,18)(H,19,20)
InChIKeyKPTLWJYMJWQWPD-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.39
Rot. Bonds9

About 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid

1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid (PubChem CID 22178352) has the molecular formula C14H27FNO7P and a molecular weight of 371.34 g/mol. Its IUPAC name is 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid.

Molecular Properties

Compound Name1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid
PubChem CID22178352
Molecular FormulaC14H27FNO7P
Molecular Weight371.34 g/mol
Exact Mass371.15
IUPAC Name1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid
SMILESCCOC(C)(OCC)P(=O)(O)C(F)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H27FNO7P/c1-7-21-14(6,22-8-2)24(19,20)11(15)10(17)9-16-12(18)23-13(3,4)5/h11H,7-9H2,1-6H3,(H,16,18)(H,19,20)
InChIKeyKPTLWJYMJWQWPD-UHFFFAOYSA-N
XLogP2.39
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3,3-difluoro-2-oxopropyl)carbamate
CID 105462603
tert-butyl N-[[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]methyl]carbamate
CID 10926216
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]carbamate
CID 86653692
tert-butyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 134929543
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
CID 162409667
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
tert-butyl N-[(2S)-2-fluoro-3-methylbutyl]carbamate
CID 144625472
tert-butyl N-[2-(propan-2-ylamino)propyl]carbamate
CID 103386965

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid?
The IUPAC name of 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid (CID 22178352) is 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid.
What is the SMILES notation for 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid?
The canonical SMILES for 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid is CCOC(C)(OCC)P(=O)(O)C(F)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid?
The InChIKey is KPTLWJYMJWQWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FNO7P/c1-7-21-14(6,22-8-2)24(19,20)11(15)10(17)9-16-12(18)23-13(3,4)5/h11H,7-9H2,1-6H3,(H,16,18)(H,19,20).
What are the key properties of 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid?
1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid has a molecular weight of 371.34 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethyl-[1-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]phosphinic acid is sourced from PubChem (CID 22178352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).